(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile

C13H15NO — CID 94254668

IUPAC(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccc([C@H](C#N)C(=O)C(C)C)cc1
InChIInChI=1S/C13H15NO/c1-9(2)13(15)12(8-14)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3/t12-/m0/s1
InChIKeyFMHIJLLRUXZPRD-LBPRGKRZSA-N
MW201.27 g/mol
LogP2.83
Rot. Bonds3

About (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile

(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile (PubChem CID 94254668) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
PubChem CID94254668
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccc([C@H](C#N)C(=O)C(C)C)cc1
InChIInChI=1S/C13H15NO/c1-9(2)13(15)12(8-14)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3/t12-/m0/s1
InChIKeyFMHIJLLRUXZPRD-LBPRGKRZSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
CID 62831018
2-cyano-N-methyl-2-(4-methylphenyl)acetamide
CID 130010975
2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile
CID 43156880
3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 81471888

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile?
The IUPAC name of (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile (CID 94254668) is (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile.
What is the SMILES notation for (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile?
The canonical SMILES for (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile is Cc1ccc([C@H](C#N)C(=O)C(C)C)cc1.
What is the InChIKey of (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile?
The InChIKey is FMHIJLLRUXZPRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(2)13(15)12(8-14)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3/t12-/m0/s1.
What are the key properties of (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile?
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile has a molecular weight of 201.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 94254668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).