2-(4-methylphenyl)-3-oxopentanenitrile

C12H13NO — CID 11074143

IUPAC2-(4-methylphenyl)-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H13NO/c1-3-12(14)11(8-13)10-6-4-9(2)5-7-10/h4-7,11H,3H2,1-2H3
InChIKeyTWIWIGZGQSDOOO-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.58
Rot. Bonds3

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

2-(4-methylphenyl)-3-oxopentanenitrile (PubChem CID 11074143) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-oxopentanenitrile
PubChem CID11074143
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-(4-methylphenyl)-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H13NO/c1-3-12(14)11(8-13)10-6-4-9(2)5-7-10/h4-7,11H,3H2,1-2H3
InChIKeyTWIWIGZGQSDOOO-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
CID 93025651
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
CID 62831018
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
2-cyano-N-methyl-2-(4-methylphenyl)acetamide
CID 130010975
2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 43156692
2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
CID 82114447
2-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
CID 43156932
(3Z)-3-methoxyimino-2-(4-methylphenyl)hexanenitrile
CID 24814561
5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile
CID 43156916

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-oxopentanenitrile?
The IUPAC name of 2-(4-methylphenyl)-3-oxopentanenitrile (CID 11074143) is 2-(4-methylphenyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-(4-methylphenyl)-3-oxopentanenitrile?
The canonical SMILES for 2-(4-methylphenyl)-3-oxopentanenitrile is CCC(=O)C(C#N)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-oxopentanenitrile?
The InChIKey is TWIWIGZGQSDOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-12(14)11(8-13)10-6-4-9(2)5-7-10/h4-7,11H,3H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-3-oxopentanenitrile?
2-(4-methylphenyl)-3-oxopentanenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 11074143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).