4-methyl-5-oxo-4-phenylpentanenitrile

C12H13NO — CID 4133993

IUPAC4-methyl-5-oxo-4-phenylpentanenitrile
SMILESCC(C=O)(CCC#N)c1ccccc1
InChIInChI=1S/C12H13NO/c1-12(10-14,8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8H2,1H3
InChIKeyRNDCUHACESDKAR-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.45
Rot. Bonds4

About 4-methyl-5-oxo-4-phenylpentanenitrile

4-methyl-5-oxo-4-phenylpentanenitrile (PubChem CID 4133993) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-methyl-5-oxo-4-phenylpentanenitrile.

Molecular Properties

Compound Name4-methyl-5-oxo-4-phenylpentanenitrile
PubChem CID4133993
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-methyl-5-oxo-4-phenylpentanenitrile
SMILESCC(C=O)(CCC#N)c1ccccc1
InChIInChI=1S/C12H13NO/c1-12(10-14,8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8H2,1H3
InChIKeyRNDCUHACESDKAR-UHFFFAOYSA-N
XLogP2.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxo-4-phenylpentanenitrile?
The IUPAC name of 4-methyl-5-oxo-4-phenylpentanenitrile (CID 4133993) is 4-methyl-5-oxo-4-phenylpentanenitrile.
What is the SMILES notation for 4-methyl-5-oxo-4-phenylpentanenitrile?
The canonical SMILES for 4-methyl-5-oxo-4-phenylpentanenitrile is CC(C=O)(CCC#N)c1ccccc1.
What is the InChIKey of 4-methyl-5-oxo-4-phenylpentanenitrile?
The InChIKey is RNDCUHACESDKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-12(10-14,8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8H2,1H3.
What are the key properties of 4-methyl-5-oxo-4-phenylpentanenitrile?
4-methyl-5-oxo-4-phenylpentanenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxo-4-phenylpentanenitrile is sourced from PubChem (CID 4133993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).