4-methyl-5-oxo-4-phenylhexanenitrile

C13H15NO — CID 12751068

IUPAC4-methyl-5-oxo-4-phenylhexanenitrile
SMILESCC(=O)C(C)(CCC#N)c1ccccc1
InChIInChI=1S/C13H15NO/c1-11(15)13(2,9-6-10-14)12-7-4-3-5-8-12/h3-5,7-8H,6,9H2,1-2H3
InChIKeyCATLBFXGEWEMOB-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.84
Rot. Bonds4

About 4-methyl-5-oxo-4-phenylhexanenitrile

4-methyl-5-oxo-4-phenylhexanenitrile (PubChem CID 12751068) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-methyl-5-oxo-4-phenylhexanenitrile.

Molecular Properties

Compound Name4-methyl-5-oxo-4-phenylhexanenitrile
PubChem CID12751068
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-methyl-5-oxo-4-phenylhexanenitrile
SMILESCC(=O)C(C)(CCC#N)c1ccccc1
InChIInChI=1S/C13H15NO/c1-11(15)13(2,9-6-10-14)12-7-4-3-5-8-12/h3-5,7-8H,6,9H2,1-2H3
InChIKeyCATLBFXGEWEMOB-UHFFFAOYSA-N
XLogP2.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid
CID 117049603
2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid
CID 117049620
3-methyl-3-phenylhept-6-en-2-one
CID 101199283
3,5-dimethyl-3-phenylhex-5-en-2-one
CID 59318271
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid
CID 117049578
4,4-diphenyl-4-sulfanylbutanenitrile
CID 174714594
4,4-difluoro-4-phenylbutanenitrile
CID 116840833
4,4-dimethoxy-4-phenylbutanenitrile
CID 13065938
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
2-acetyl-2-phenylpentanenitrile
CID 66432570

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxo-4-phenylhexanenitrile?
The IUPAC name of 4-methyl-5-oxo-4-phenylhexanenitrile (CID 12751068) is 4-methyl-5-oxo-4-phenylhexanenitrile.
What is the SMILES notation for 4-methyl-5-oxo-4-phenylhexanenitrile?
The canonical SMILES for 4-methyl-5-oxo-4-phenylhexanenitrile is CC(=O)C(C)(CCC#N)c1ccccc1.
What is the InChIKey of 4-methyl-5-oxo-4-phenylhexanenitrile?
The InChIKey is CATLBFXGEWEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-11(15)13(2,9-6-10-14)12-7-4-3-5-8-12/h3-5,7-8H,6,9H2,1-2H3.
What are the key properties of 4-methyl-5-oxo-4-phenylhexanenitrile?
4-methyl-5-oxo-4-phenylhexanenitrile has a molecular weight of 201.27 g/mol, XLogP of 2.84, 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-phenylhexanenitrile is sourced from PubChem (CID 12751068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).