3-chloro-4-(3-methoxyanilino)benzonitrile

C14H11ClN2O — CID 55179677

IUPAC3-chloro-4-(3-methoxyanilino)benzonitrile
SMILESCOc1cccc(Nc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C14H11ClN2O/c1-18-12-4-2-3-11(8-12)17-14-6-5-10(9-16)7-13(14)15/h2-8,17H,1H3
InChIKeyXZXMPHJQQQMCNT-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.96
Rot. Bonds3

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

3-chloro-4-(3-methoxyanilino)benzonitrile (PubChem CID 55179677) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-methoxyanilino)benzonitrile
PubChem CID55179677
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name3-chloro-4-(3-methoxyanilino)benzonitrile
SMILESCOc1cccc(Nc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C14H11ClN2O/c1-18-12-4-2-3-11(8-12)17-14-6-5-10(9-16)7-13(14)15/h2-8,17H,1H3
InChIKeyXZXMPHJQQQMCNT-UHFFFAOYSA-N
XLogP3.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
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4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile
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3-chloro-4-(2-chloro-3-methylanilino)benzonitrile
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3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
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2-chloro-4-methoxy-N-(4-methoxyphenyl)aniline
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3-chloro-4-(2,3-dihydro-1H-inden-5-ylamino)benzonitrile
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3-(3-methoxyanilino)pyrazine-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxyanilino)benzonitrile?
The IUPAC name of 3-chloro-4-(3-methoxyanilino)benzonitrile (CID 55179677) is 3-chloro-4-(3-methoxyanilino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-methoxyanilino)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-methoxyanilino)benzonitrile is COc1cccc(Nc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-(3-methoxyanilino)benzonitrile?
The InChIKey is XZXMPHJQQQMCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-18-12-4-2-3-11(8-12)17-14-6-5-10(9-16)7-13(14)15/h2-8,17H,1H3.
What are the key properties of 3-chloro-4-(3-methoxyanilino)benzonitrile?
3-chloro-4-(3-methoxyanilino)benzonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxyanilino)benzonitrile is sourced from PubChem (CID 55179677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).