2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile

C17H14N2O3 — CID 11493076

IUPAC2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
SMILESN#CC(C(=O)CCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O3/c18-12-16(14-7-9-15(10-8-14)19(21)22)17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10,16H,6,11H2
InChIKeyYYJAZVXNCLCJAI-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.40
Rot. Bonds6

About 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile

2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile (PubChem CID 11493076) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
PubChem CID11493076
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
SMILESN#CC(C(=O)CCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O3/c18-12-16(14-7-9-15(10-8-14)19(21)22)17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10,16H,6,11H2
InChIKeyYYJAZVXNCLCJAI-UHFFFAOYSA-N
XLogP3.40
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.40
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

(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
CID 62830847
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
CID 134916798
3-(4-nitrophenyl)propanoate
CID 6923582
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
2-nitro-3-oxo-4-phenylbutanenitrile
CID 170923353
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile?
The IUPAC name of 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile (CID 11493076) is 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile?
The canonical SMILES for 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile is N#CC(C(=O)CCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile?
The InChIKey is YYJAZVXNCLCJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-12-16(14-7-9-15(10-8-14)19(21)22)17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10,16H,6,11H2.
What are the key properties of 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile?
2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile has a molecular weight of 294.31 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile is sourced from PubChem (CID 11493076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).