3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

C14H9N3O3 — CID 80525328

IUPAC3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESN#CC(C(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H9N3O3/c15-9-13(10-4-6-16-7-5-10)14(18)11-2-1-3-12(8-11)17(19)20/h1-8,13H
InChIKeyFWVZXTSHSQMHTF-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.48
Rot. Bonds4

About 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (PubChem CID 80525328) has the molecular formula C14H9N3O3 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
PubChem CID80525328
Molecular FormulaC14H9N3O3
Molecular Weight267.24 g/mol
Exact Mass267.06
IUPAC Name3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESN#CC(C(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H9N3O3/c15-9-13(10-4-6-16-7-5-10)14(18)11-2-1-3-12(8-11)17(19)20/h1-8,13H
InChIKeyFWVZXTSHSQMHTF-UHFFFAOYSA-N
XLogP2.48
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one
CID 66469823
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
(Z)-3-chloro-3-(3-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 80524944
2-cyano-N-(3-nitrophenyl)-2-phenylacetamide
CID 62877185
3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525341
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
2-chloro-2-(4-fluorophenyl)-1-(3-nitrophenyl)ethanone
CID 81242654
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817155
3-nitrobenzoyl iodide
CID 87511250

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The IUPAC name of 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (CID 80525328) is 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The canonical SMILES for 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is N#CC(C(=O)c1cccc([N+](=O)[O-])c1)c1ccncc1.
What is the InChIKey of 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The InChIKey is FWVZXTSHSQMHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3/c15-9-13(10-4-6-16-7-5-10)14(18)11-2-1-3-12(8-11)17(19)20/h1-8,13H.
What are the key properties of 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile has a molecular weight of 267.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 80525328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).