2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile

C7H5N3O3 — CID 130870239

IUPAC2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
SMILESN#CCc1cc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3/c8-3-1-5-2-4-9-7(11)6(5)10(12)13/h2,4H,1H2,(H,9,11)
InChIKeyWKBDTGXFZUXPDX-UHFFFAOYSA-N
MW179.13 g/mol
LogP0.35
Rot. Bonds2

About 2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile

2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile (PubChem CID 130870239) has the molecular formula C7H5N3O3 and a molecular weight of 179.13 g/mol. Its IUPAC name is 2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
PubChem CID130870239
Molecular FormulaC7H5N3O3
Molecular Weight179.13 g/mol
Exact Mass179.03
IUPAC Name2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
SMILESN#CCc1cc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3/c8-3-1-5-2-4-9-7(11)6(5)10(12)13/h2,4H,1H2,(H,9,11)
InChIKeyWKBDTGXFZUXPDX-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-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile
CID 130784527
2-[3-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 130097132
4-iodo-3-nitro-1H-pyridin-2-one
CID 177198093
2-[3-(4-fluorophenyl)-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 131869901
2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile
CID 171007184
2-[2-oxo-3-(2,4,6-trichlorophenyl)-1H-pyridin-4-yl]acetonitrile
CID 133092382
2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile
CID 143201146
2-[3-(2-fluorophenyl)-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 131869900
4-ethoxy-3-nitro-1H-pyridin-2-one
CID 167456607
2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile
CID 131333863
2-[5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 130084357
2-[5-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 130084342

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile?
The IUPAC name of 2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile (CID 130870239) is 2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile?
The canonical SMILES for 2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile is N#CCc1cc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile?
The InChIKey is WKBDTGXFZUXPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c8-3-1-5-2-4-9-7(11)6(5)10(12)13/h2,4H,1H2,(H,9,11).
What are the key properties of 2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile?
2-(3-nitro-2-oxo-1H-pyridin-4-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-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile is sourced from PubChem (CID 130870239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).