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

C14H10ClNO — CID 172914949

IUPAC4-chloro-3-(4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(C#N)ccc2Cl)cc1
InChIInChI=1S/C14H10ClNO/c1-17-12-5-3-11(4-6-12)13-8-10(9-16)2-7-14(13)15/h2-8H,1H3
InChIKeyLWTAUKMOOUBAOE-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.89
Rot. Bonds2

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

4-chloro-3-(4-methoxyphenyl)benzonitrile (PubChem CID 172914949) has the molecular formula C14H10ClNO and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-chloro-3-(4-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(4-methoxyphenyl)benzonitrile
PubChem CID172914949
Molecular FormulaC14H10ClNO
Molecular Weight243.69 g/mol
Exact Mass243.05
IUPAC Name4-chloro-3-(4-methoxyphenyl)benzonitrile
SMILESCOc1ccc(-c2cc(C#N)ccc2Cl)cc1
InChIInChI=1S/C14H10ClNO/c1-17-12-5-3-11(4-6-12)13-8-10(9-16)2-7-14(13)15/h2-8H,1H3
InChIKeyLWTAUKMOOUBAOE-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

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4-chloro-3-(3,4-dimethylphenyl)benzonitrile
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CID 175991125
3-chloro-5-(4-methoxyphenyl)benzonitrile
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2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile
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4-chloro-3-(4-methoxyphenyl)benzaldehyde
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3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
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2-[4-chloro-3-(4-methoxyphenyl)phenyl]ethanol
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3-chloro-4-(2-chloro-5-methoxyanilino)benzonitrile
CID 55194800
4-(2-chloro-5-methoxyphenyl)pyridine
CID 46316938
4-[2-(2-chloro-4-methoxyphenyl)-1H-indol-5-yl]-3-methylbenzonitrile
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3-(4-chlorophenyl)-4-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methoxyphenyl)benzonitrile?
The IUPAC name of 4-chloro-3-(4-methoxyphenyl)benzonitrile (CID 172914949) is 4-chloro-3-(4-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(4-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-chloro-3-(4-methoxyphenyl)benzonitrile is COc1ccc(-c2cc(C#N)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-(4-methoxyphenyl)benzonitrile?
The InChIKey is LWTAUKMOOUBAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO/c1-17-12-5-3-11(4-6-12)13-8-10(9-16)2-7-14(13)15/h2-8H,1H3.
What are the key properties of 4-chloro-3-(4-methoxyphenyl)benzonitrile?
4-chloro-3-(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 4-chloro-3-(4-methoxyphenyl)benzonitrile is sourced from PubChem (CID 172914949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).