2,2-dimethyl-4-oxo-5-phenylpentanenitrile

C13H15NO — CID 13440734

IUPAC2,2-dimethyl-4-oxo-5-phenylpentanenitrile
SMILESCC(C)(C#N)CC(=O)Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-13(2,10-14)9-12(15)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyMICRWRDTHMZIJC-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.74
Rot. Bonds4

About 2,2-dimethyl-4-oxo-5-phenylpentanenitrile

2,2-dimethyl-4-oxo-5-phenylpentanenitrile (PubChem CID 13440734) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-5-phenylpentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-5-phenylpentanenitrile
PubChem CID13440734
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2,2-dimethyl-4-oxo-5-phenylpentanenitrile
SMILESCC(C)(C#N)CC(=O)Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-13(2,10-14)9-12(15)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyMICRWRDTHMZIJC-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-diphenyl(213C)propan-2-one
CID 100945080
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
N-[1-cyano-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 62707555
5-amino-5-methyl-1-phenylhexan-2-one
CID 116571213
4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295
2-phenylacetic acid;dihydrate
CID 168967514
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid
CID 11948255
4-(2-cyano-2-methylpropyl)benzoic acid
CID 82111028
2-methylidene-3-oxo-4-phenylbutanenitrile
CID 130029726
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-5-phenylpentanenitrile?
The IUPAC name of 2,2-dimethyl-4-oxo-5-phenylpentanenitrile (CID 13440734) is 2,2-dimethyl-4-oxo-5-phenylpentanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-oxo-5-phenylpentanenitrile?
The canonical SMILES for 2,2-dimethyl-4-oxo-5-phenylpentanenitrile is CC(C)(C#N)CC(=O)Cc1ccccc1.
What is the InChIKey of 2,2-dimethyl-4-oxo-5-phenylpentanenitrile?
The InChIKey is MICRWRDTHMZIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2,10-14)9-12(15)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-oxo-5-phenylpentanenitrile?
2,2-dimethyl-4-oxo-5-phenylpentanenitrile has a molecular weight of 201.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-5-phenylpentanenitrile is sourced from PubChem (CID 13440734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).