2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile

C16H12N2O3 — CID 122216430

IUPAC2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
SMILESN#CC(CC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O3/c17-11-14(10-16(19)13-4-2-1-3-5-13)12-6-8-15(9-7-12)18(20)21/h1-9,14H,10H2
InChIKeyKZWVCUPQYRIRIB-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.47
Rot. Bonds5

About 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile

2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile (PubChem CID 122216430) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
PubChem CID122216430
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
SMILESN#CC(CC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O3/c17-11-14(10-16(19)13-4-2-1-3-5-13)12-6-8-15(9-7-12)18(20)21/h1-9,14H,10H2
InChIKeyKZWVCUPQYRIRIB-UHFFFAOYSA-N
XLogP3.47
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
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

4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 7021259
(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
CID 102108457
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile?
The IUPAC name of 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile (CID 122216430) is 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile?
The canonical SMILES for 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile is N#CC(CC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile?
The InChIKey is KZWVCUPQYRIRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-11-14(10-16(19)13-4-2-1-3-5-13)12-6-8-15(9-7-12)18(20)21/h1-9,14H,10H2.
What are the key properties of 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile?
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile has a molecular weight of 280.28 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile is sourced from PubChem (CID 122216430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).