5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile

C16H12ClN3O — CID 65336304

IUPAC5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1C#N
InChIInChI=1S/C16H12ClN3O/c1-21-16-5-2-11(6-13(16)9-19)10-20-14-4-3-12(8-18)15(17)7-14/h2-7,20H,10H2,1H3
InChIKeyBZOKEWKPXDUFFU-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.70
Rot. Bonds4

About 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile

5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65336304) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
PubChem CID65336304
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1C#N
InChIInChI=1S/C16H12ClN3O/c1-21-16-5-2-11(6-13(16)9-19)10-20-14-4-3-12(8-18)15(17)7-14/h2-7,20H,10H2,1H3
InChIKeyBZOKEWKPXDUFFU-UHFFFAOYSA-N
XLogP3.70
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxyphenyl]acetamide
CID 133300427
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65336582
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630
5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 83078187
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile (CID 65336304) is 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1C#N.
What is the InChIKey of 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is BZOKEWKPXDUFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-21-16-5-2-11(6-13(16)9-19)10-20-14-4-3-12(8-18)15(17)7-14/h2-7,20H,10H2,1H3.
What are the key properties of 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile?
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 297.75 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65336304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).