4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile

C16H12N2O3 — CID 62780631

IUPAC4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile
SMILESN#CCC(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H12N2O3/c17-11-10-15(12-4-2-1-3-5-12)16(19)13-6-8-14(9-7-13)18(20)21/h1-9,15H,10H2
InChIKeyCDYPWJHLOLRPEL-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.47
Rot. Bonds5

About 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile

4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile (PubChem CID 62780631) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile.

Molecular Properties

Compound Name4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile
PubChem CID62780631
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile
SMILESN#CCC(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H12N2O3/c17-11-10-15(12-4-2-1-3-5-12)16(19)13-6-8-14(9-7-13)18(20)21/h1-9,15H,10H2
InChIKeyCDYPWJHLOLRPEL-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-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
4-(6-methyl-3-pyridinyl)-4-oxo-3-phenylbutanenitrile
CID 104822920
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
CID 60650898
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
N-benzhydryl-4-nitrobenzamide
CID 676068
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile?
The IUPAC name of 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile (CID 62780631) is 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile.
What is the SMILES notation for 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile?
The canonical SMILES for 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile is N#CCC(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile?
The InChIKey is CDYPWJHLOLRPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-11-10-15(12-4-2-1-3-5-12)16(19)13-6-8-14(9-7-13)18(20)21/h1-9,15H,10H2.
What are the key properties of 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile?
4-(4-nitrophenyl)-4-oxo-3-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 4-(4-nitrophenyl)-4-oxo-3-phenylbutanenitrile is sourced from PubChem (CID 62780631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).