(2S)-4-methyl-3-oxo-2-phenylpentanenitrile

C12H13NO — CID 92981009

IUPAC(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
SMILESCC(C)C(=O)[C@H](C#N)c1ccccc1
InChIInChI=1S/C12H13NO/c1-9(2)12(14)11(8-13)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3/t11-/m1/s1
InChIKeyNISSRHCRSOSRCJ-LLVKDONJSA-N
MW187.24 g/mol
LogP2.52
Rot. Bonds3

About (2S)-4-methyl-3-oxo-2-phenylpentanenitrile

(2S)-4-methyl-3-oxo-2-phenylpentanenitrile (PubChem CID 92981009) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-4-methyl-3-oxo-2-phenylpentanenitrile.

Molecular Properties

Compound Name(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
PubChem CID92981009
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
SMILESCC(C)C(=O)[C@H](C#N)c1ccccc1
InChIInChI=1S/C12H13NO/c1-9(2)12(14)11(8-13)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3/t11-/m1/s1
InChIKeyNISSRHCRSOSRCJ-LLVKDONJSA-N
XLogP2.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-cyano-N-(2-hydroxypropyl)-2-phenylacetamide
CID 107857146
2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
2-cyano-N-(3-hydroxybutyl)-2-phenylacetamide
CID 64912505
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
2-cyano-N-(1-methylcyclobutyl)-2-phenylacetamide
CID 113485501
1-chloro-3-methyl-1-phenylbutan-2-one
CID 79006597
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-3-oxo-2-phenylpentanenitrile?
The IUPAC name of (2S)-4-methyl-3-oxo-2-phenylpentanenitrile (CID 92981009) is (2S)-4-methyl-3-oxo-2-phenylpentanenitrile.
What is the SMILES notation for (2S)-4-methyl-3-oxo-2-phenylpentanenitrile?
The canonical SMILES for (2S)-4-methyl-3-oxo-2-phenylpentanenitrile is CC(C)C(=O)[C@H](C#N)c1ccccc1.
What is the InChIKey of (2S)-4-methyl-3-oxo-2-phenylpentanenitrile?
The InChIKey is NISSRHCRSOSRCJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO/c1-9(2)12(14)11(8-13)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-4-methyl-3-oxo-2-phenylpentanenitrile?
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-3-oxo-2-phenylpentanenitrile is sourced from PubChem (CID 92981009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).