3-chloro-4-(3-methylphenyl)benzonitrile

C14H10ClN — CID 172914817

IUPAC3-chloro-4-(3-methylphenyl)benzonitrile
SMILESCc1cccc(-c2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C14H10ClN/c1-10-3-2-4-12(7-10)13-6-5-11(9-16)8-14(13)15/h2-8H,1H3
InChIKeySOAGLEWEEQCARX-UHFFFAOYSA-N
MW227.69 g/mol
LogP4.19
Rot. Bonds1

About 3-chloro-4-(3-methylphenyl)benzonitrile

3-chloro-4-(3-methylphenyl)benzonitrile (PubChem CID 172914817) has the molecular formula C14H10ClN and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-chloro-4-(3-methylphenyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-methylphenyl)benzonitrile
PubChem CID172914817
Molecular FormulaC14H10ClN
Molecular Weight227.69 g/mol
Exact Mass227.05
IUPAC Name3-chloro-4-(3-methylphenyl)benzonitrile
SMILESCc1cccc(-c2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C14H10ClN/c1-10-3-2-4-12(7-10)13-6-5-11(9-16)8-14(13)15/h2-8H,1H3
InChIKeySOAGLEWEEQCARX-UHFFFAOYSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-chloro-5-methylphenyl)benzonitrile
CID 70699759
3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile
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3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111
2,5-dichloro-4-(3-methylphenyl)phenol
CID 107663307
4-(2-chloro-4-ethynylphenyl)benzonitrile
CID 176507912
2-(3-methylphenyl)pyridine-4-carbonitrile
CID 102306874
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
4-methyl-2-(3-methylphenyl)-1-[2-(3-methylphenyl)phenyl]benzene
CID 58892355
2-(3-methylphenyl)naphthalene-1-carbonitrile
CID 71514383
1-chloro-4-(chloromethyl)-2-(3-methylphenyl)benzene
CID 82119406
3-hydroxy-5-(3-methylphenyl)benzonitrile
CID 53219821

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylphenyl)benzonitrile?
The IUPAC name of 3-chloro-4-(3-methylphenyl)benzonitrile (CID 172914817) is 3-chloro-4-(3-methylphenyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-methylphenyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-methylphenyl)benzonitrile is Cc1cccc(-c2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-(3-methylphenyl)benzonitrile?
The InChIKey is SOAGLEWEEQCARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN/c1-10-3-2-4-12(7-10)13-6-5-11(9-16)8-14(13)15/h2-8H,1H3.
What are the key properties of 3-chloro-4-(3-methylphenyl)benzonitrile?
3-chloro-4-(3-methylphenyl)benzonitrile has a molecular weight of 227.69 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylphenyl)benzonitrile is sourced from PubChem (CID 172914817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).