3-chloro-5-(4-methoxyphenyl)benzonitrile

C14H10ClNO — CID 172993824

IUPAC3-chloro-5-(4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(Cl)cc(C#N)c2)cc1
InChIInChI=1S/C14H10ClNO/c1-17-14-4-2-11(3-5-14)12-6-10(9-16)7-13(15)8-12/h2-8H,1H3
InChIKeyYZOWCLDEQQGLKC-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.89
Rot. Bonds2

About 3-chloro-5-(4-methoxyphenyl)benzonitrile

3-chloro-5-(4-methoxyphenyl)benzonitrile (PubChem CID 172993824) has the molecular formula C14H10ClNO and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-chloro-5-(4-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-(4-methoxyphenyl)benzonitrile
PubChem CID172993824
Molecular FormulaC14H10ClNO
Molecular Weight243.69 g/mol
Exact Mass243.05
IUPAC Name3-chloro-5-(4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(Cl)cc(C#N)c2)cc1
InChIInChI=1S/C14H10ClNO/c1-17-14-4-2-11(3-5-14)12-6-10(9-16)7-13(15)8-12/h2-8H,1H3
InChIKeyYZOWCLDEQQGLKC-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
CID 172993862
3-bromo-5-(4-methoxyphenyl)benzonitrile
CID 162396130
3-chloro-5-(4-propan-2-ylphenyl)benzonitrile
CID 172993830
5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
CID 142726083
2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile
CID 5114383
4-chloro-3-(4-methoxyphenyl)benzonitrile
CID 172914949
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
4-methoxy(13C)benzonitrile
CID 175991125
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
CID 172993860
6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 86588577
3-(3-aminophenyl)-5-chlorobenzonitrile
CID 172993816
1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methoxyphenyl)benzonitrile?
The IUPAC name of 3-chloro-5-(4-methoxyphenyl)benzonitrile (CID 172993824) is 3-chloro-5-(4-methoxyphenyl)benzonitrile.
What is the SMILES notation for 3-chloro-5-(4-methoxyphenyl)benzonitrile?
The canonical SMILES for 3-chloro-5-(4-methoxyphenyl)benzonitrile is COc1ccc(-c2cc(Cl)cc(C#N)c2)cc1.
What is the InChIKey of 3-chloro-5-(4-methoxyphenyl)benzonitrile?
The InChIKey is YZOWCLDEQQGLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO/c1-17-14-4-2-11(3-5-14)12-6-10(9-16)7-13(15)8-12/h2-8H,1H3.
What are the key properties of 3-chloro-5-(4-methoxyphenyl)benzonitrile?
3-chloro-5-(4-methoxyphenyl)benzonitrile has a molecular weight of 243.69 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-methoxyphenyl)benzonitrile is sourced from PubChem (CID 172993824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).