3-(2-chloro-5-methylphenyl)propanenitrile

C10H10ClN — CID 131214076

IUPAC3-(2-chloro-5-methylphenyl)propanenitrile
SMILESCc1ccc(Cl)c(CCC#N)c1
InChIInChI=1S/C10H10ClN/c1-8-4-5-10(11)9(7-8)3-2-6-12/h4-5,7H,2-3H2,1H3
InChIKeyWPAUYDMYKPQUGR-UHFFFAOYSA-N
MW179.65 g/mol
LogP3.10
Rot. Bonds2

About 3-(2-chloro-5-methylphenyl)propanenitrile

3-(2-chloro-5-methylphenyl)propanenitrile (PubChem CID 131214076) has the molecular formula C10H10ClN and a molecular weight of 179.65 g/mol. Its IUPAC name is 3-(2-chloro-5-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-chloro-5-methylphenyl)propanenitrile
PubChem CID131214076
Molecular FormulaC10H10ClN
Molecular Weight179.65 g/mol
Exact Mass179.05
IUPAC Name3-(2-chloro-5-methylphenyl)propanenitrile
SMILESCc1ccc(Cl)c(CCC#N)c1
InChIInChI=1S/C10H10ClN/c1-8-4-5-10(11)9(7-8)3-2-6-12/h4-5,7H,2-3H2,1H3
InChIKeyWPAUYDMYKPQUGR-UHFFFAOYSA-N
XLogP3.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-bromo-4-methylphenyl)propanenitrile
CID 82054480
3-chloro-4-(2-cyanoethyl)benzonitrile
CID 131029307
4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172
3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile
CID 106863435
1-(2-chloro-5-methylphenyl)propan-2-one
CID 58483794
3-(5-chloro-2-fluorophenyl)propanenitrile
CID 82468446
(2-chloro-5-methylphenyl) 3-cyanopropanoate
CID 82114838
4-(2-fluoro-4-methylphenyl)butanenitrile
CID 83925764
3-(2-ethylphenyl)propanenitrile
CID 66922465
3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile
CID 84781034
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
3-(2-ethyl-5-iodophenyl)propanenitrile
CID 131168201

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylphenyl)propanenitrile?
The IUPAC name of 3-(2-chloro-5-methylphenyl)propanenitrile (CID 131214076) is 3-(2-chloro-5-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-chloro-5-methylphenyl)propanenitrile?
The canonical SMILES for 3-(2-chloro-5-methylphenyl)propanenitrile is Cc1ccc(Cl)c(CCC#N)c1.
What is the InChIKey of 3-(2-chloro-5-methylphenyl)propanenitrile?
The InChIKey is WPAUYDMYKPQUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN/c1-8-4-5-10(11)9(7-8)3-2-6-12/h4-5,7H,2-3H2,1H3.
What are the key properties of 3-(2-chloro-5-methylphenyl)propanenitrile?
3-(2-chloro-5-methylphenyl)propanenitrile has a molecular weight of 179.65 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylphenyl)propanenitrile is sourced from PubChem (CID 131214076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).