2-(4-methylphenyl)pentanenitrile

C12H15N — CID 82074843

IUPAC2-(4-methylphenyl)pentanenitrile
SMILESCCCC(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H15N/c1-3-4-12(9-13)11-7-5-10(2)6-8-11/h5-8,12H,3-4H2,1-2H3
InChIKeyGUFQQWOBHBNQOL-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.40
Rot. Bonds3

About 2-(4-methylphenyl)pentanenitrile

2-(4-methylphenyl)pentanenitrile (PubChem CID 82074843) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)pentanenitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)pentanenitrile
PubChem CID82074843
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-(4-methylphenyl)pentanenitrile
SMILESCCCC(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H15N/c1-3-4-12(9-13)11-7-5-10(2)6-8-11/h5-8,12H,3-4H2,1-2H3
InChIKeyGUFQQWOBHBNQOL-UHFFFAOYSA-N
XLogP3.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-diphenylphosphanylphenyl)pentanenitrile
CID 19796771
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
2-(4-methylphenyl)-5-phenylpentanenitrile
CID 82137049
(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile
CID 125492404
2-(2,3-dihydro-1H-inden-5-yl)pentanenitrile
CID 82076345
2-(4-methoxyphenyl)-5-(4-methylphenoxy)pentanenitrile
CID 82137632
2-(4-tert-butylphenyl)hexanenitrile
CID 164597888
4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137019
(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
4-(2-chloro-5-methylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137047
3-cyano-N,N-dimethyl-3-(4-methylphenyl)propanamide
CID 82127044
N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide
CID 112511575

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)pentanenitrile?
The IUPAC name of 2-(4-methylphenyl)pentanenitrile (CID 82074843) is 2-(4-methylphenyl)pentanenitrile.
What is the SMILES notation for 2-(4-methylphenyl)pentanenitrile?
The canonical SMILES for 2-(4-methylphenyl)pentanenitrile is CCCC(C#N)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)pentanenitrile?
The InChIKey is GUFQQWOBHBNQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-4-12(9-13)11-7-5-10(2)6-8-11/h5-8,12H,3-4H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)pentanenitrile?
2-(4-methylphenyl)pentanenitrile has a molecular weight of 173.26 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)pentanenitrile is sourced from PubChem (CID 82074843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).