4-[(4-chloroanilino)-cyanomethyl]benzonitrile

C15H10ClN3 — CID 54886592

IUPAC4-[(4-chloroanilino)-cyanomethyl]benzonitrile
SMILESN#Cc1ccc(C(C#N)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H10ClN3/c16-13-5-7-14(8-6-13)19-15(10-18)12-3-1-11(9-17)2-4-12/h1-8,15,19H
InChIKeyKMIJVNFVDQXPMU-UHFFFAOYSA-N
MW267.72 g/mol
LogP3.89
Rot. Bonds3

About 4-[(4-chloroanilino)-cyanomethyl]benzonitrile

4-[(4-chloroanilino)-cyanomethyl]benzonitrile (PubChem CID 54886592) has the molecular formula C15H10ClN3 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-[(4-chloroanilino)-cyanomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-chloroanilino)-cyanomethyl]benzonitrile
PubChem CID54886592
Molecular FormulaC15H10ClN3
Molecular Weight267.72 g/mol
Exact Mass267.06
IUPAC Name4-[(4-chloroanilino)-cyanomethyl]benzonitrile
SMILESN#Cc1ccc(C(C#N)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H10ClN3/c16-13-5-7-14(8-6-13)19-15(10-18)12-3-1-11(9-17)2-4-12/h1-8,15,19H
InChIKeyKMIJVNFVDQXPMU-UHFFFAOYSA-N
XLogP3.89
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile
CID 60987657
2-(4-chloroanilino)-2-(4-ethylphenyl)acetonitrile
CID 54886237
2-(4-chloroanilino)-2-(3,5-dichlorophenyl)acetonitrile
CID 54886328
2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60987669
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile
CID 66480567
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile
CID 90041010
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloroanilino)-cyanomethyl]benzonitrile?
The IUPAC name of 4-[(4-chloroanilino)-cyanomethyl]benzonitrile (CID 54886592) is 4-[(4-chloroanilino)-cyanomethyl]benzonitrile.
What is the SMILES notation for 4-[(4-chloroanilino)-cyanomethyl]benzonitrile?
The canonical SMILES for 4-[(4-chloroanilino)-cyanomethyl]benzonitrile is N#Cc1ccc(C(C#N)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chloroanilino)-cyanomethyl]benzonitrile?
The InChIKey is KMIJVNFVDQXPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3/c16-13-5-7-14(8-6-13)19-15(10-18)12-3-1-11(9-17)2-4-12/h1-8,15,19H.
What are the key properties of 4-[(4-chloroanilino)-cyanomethyl]benzonitrile?
4-[(4-chloroanilino)-cyanomethyl]benzonitrile has a molecular weight of 267.72 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloroanilino)-cyanomethyl]benzonitrile is sourced from PubChem (CID 54886592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).