4-(4-chloroanilino)benzonitrile

C13H9ClN2 — CID 30052122

IUPAC4-(4-chloroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H9ClN2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8,16H
InChIKeyQCEHPNVCTKDDIJ-UHFFFAOYSA-N
MW228.68 g/mol
LogP3.96
Rot. Bonds2

About 4-(4-chloroanilino)benzonitrile

4-(4-chloroanilino)benzonitrile (PubChem CID 30052122) has the molecular formula C13H9ClN2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 4-(4-chloroanilino)benzonitrile.

Molecular Properties

Compound Name4-(4-chloroanilino)benzonitrile
PubChem CID30052122
Molecular FormulaC13H9ClN2
Molecular Weight228.68 g/mol
Exact Mass228.05
IUPAC Name4-(4-chloroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H9ClN2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8,16H
InChIKeyQCEHPNVCTKDDIJ-UHFFFAOYSA-N
XLogP3.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)benzonitrile?
The IUPAC name of 4-(4-chloroanilino)benzonitrile (CID 30052122) is 4-(4-chloroanilino)benzonitrile.
What is the SMILES notation for 4-(4-chloroanilino)benzonitrile?
The canonical SMILES for 4-(4-chloroanilino)benzonitrile is N#Cc1ccc(Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chloroanilino)benzonitrile?
The InChIKey is QCEHPNVCTKDDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8,16H.
What are the key properties of 4-(4-chloroanilino)benzonitrile?
4-(4-chloroanilino)benzonitrile has a molecular weight of 228.68 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)benzonitrile is sourced from PubChem (CID 30052122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).