2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile

C13H9N3O3 — CID 82517135

IUPAC2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1ccc(-c2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C13H9N3O3/c14-7-6-9-4-5-12(15-13(9)17)10-2-1-3-11(8-10)16(18)19/h1-5,8H,6H2,(H,15,17)
InChIKeyPGTXOBDYLVUQOZ-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.02
Rot. Bonds3

About 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile

2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile (PubChem CID 82517135) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
PubChem CID82517135
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1ccc(-c2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C13H9N3O3/c14-7-6-9-4-5-12(15-13(9)17)10-2-1-3-11(8-10)16(18)19/h1-5,8H,6H2,(H,15,17)
InChIKeyPGTXOBDYLVUQOZ-UHFFFAOYSA-N
XLogP2.02
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.02
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

3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one
CID 82517149
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
6-(3-nitrophenyl)-7H-imidazo[1,2-a]pyrazin-8-one
CID 70057334
5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 139215856
2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile
CID 130784527
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
6-(1H-indol-3-yl)-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 176508336
5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
CID 54185346
3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one
CID 82517035
6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515706

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile (CID 82517135) is 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile is N#CCc1ccc(-c2cccc([N+](=O)[O-])c2)[nH]c1=O.
What is the InChIKey of 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
The InChIKey is PGTXOBDYLVUQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-7-6-9-4-5-12(15-13(9)17)10-2-1-3-11(8-10)16(18)19/h1-5,8H,6H2,(H,15,17).
What are the key properties of 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile?
2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile has a molecular weight of 255.23 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 82517135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).