2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile

C7H5N3O3 — CID 130784527

IUPAC2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile
SMILESN#CCc1ccc(=O)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3/c8-4-3-5-1-2-6(11)9-7(5)10(12)13/h1-2H,3H2,(H,9,11)
InChIKeyPPRPVPNAIOTYIZ-UHFFFAOYSA-N
MW179.13 g/mol
LogP0.35
Rot. Bonds2

About 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile

2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile (PubChem CID 130784527) has the molecular formula C7H5N3O3 and a molecular weight of 179.13 g/mol. Its IUPAC name is 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile
PubChem CID130784527
Molecular FormulaC7H5N3O3
Molecular Weight179.13 g/mol
Exact Mass179.03
IUPAC Name2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile
SMILESN#CCc1ccc(=O)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3/c8-4-3-5-1-2-6(11)9-7(5)10(12)13/h1-2H,3H2,(H,9,11)
InChIKeyPPRPVPNAIOTYIZ-UHFFFAOYSA-N
XLogP0.35
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 130084342
2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
CID 130870239
5-amino-6-nitro-1H-pyridin-2-one
CID 13077419
2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile
CID 131333863
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile
CID 171007184
2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 82517135
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
5-(difluoromethyl)-6-nitro-1H-pyridin-2-one
CID 130097010
2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 118840092
2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile
CID 63203402

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile?
The IUPAC name of 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile (CID 130784527) is 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile?
The canonical SMILES for 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile is N#CCc1ccc(=O)[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile?
The InChIKey is PPRPVPNAIOTYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c8-4-3-5-1-2-6(11)9-7(5)10(12)13/h1-2H,3H2,(H,9,11).
What are the key properties of 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile?
2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile has a molecular weight of 179.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile is sourced from PubChem (CID 130784527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).