CHEBI:16037 - 2-nitropropane

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ChEBI Name 2-nitropropane
ChEBI ID CHEBI:16037
Definition A secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120°C).
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:44443, CHEBI:1226, CHEBI:11632, CHEBI:19727
Supplier Information ChemicalBook:CB4854412, eMolecules:480469, ZINC000005167659
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Formula C3H7NO2
Net Charge 0
Average Mass 89.09322
Monoisotopic Mass 89.04768
InChI InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
InChIKey FGLBSLMDCBOPQK-UHFFFAOYSA-N
SMILES CC(C)[N+]([O-])=O
Roles Classification
Chemical Role(s): polar aprotic solvent
A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds.
Biological Role(s): hepatotoxic agent
A role played by a chemical compound exhibiting itself through the ability to induce damage to the liver in animals.
carcinogenic agent
A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application(s): polar aprotic solvent
A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds.
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ChEBI Ontology
Outgoing 2-nitropropane (CHEBI:16037) has role carcinogenic agent (CHEBI:50903)
2-nitropropane (CHEBI:16037) has role hepatotoxic agent (CHEBI:50908)
2-nitropropane (CHEBI:16037) has role polar aprotic solvent (CHEBI:48358)
2-nitropropane (CHEBI:16037) has role xenobiotic (CHEBI:35703)
2-nitropropane (CHEBI:16037) is a secondary nitroalkane (CHEBI:139218)
IUPAC Name
2-nitropropane
Synonyms Sources
2-Nitropropane KEGG COMPOUND
dimethylnitromethane NIST Chemistry WebBook
i-C3H7NO2 NIST Chemistry WebBook
isonitropropane NIST Chemistry WebBook
sec-nitropropane NIST Chemistry WebBook
Manual Xrefs Databases
2-Nitropropane Wikipedia
C02116 KEGG COMPOUND
c0555 UM-BBD
CPD-244 MetaCyc
NIS PDBeChem
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Registry Numbers Types Sources
1740684 Reaxys Registry Number Reaxys
79-46-9 CAS Registry Number KEGG COMPOUND
79-46-9 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations
Last Modified
13 December 2017