4-(4-chloro-1H-benzimidazol-2-yl)aniline

C13H10ClN3 — CID 774877

IUPAC4-(4-chloro-1H-benzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1
InChIInChI=1S/C13H10ClN3/c14-10-2-1-3-11-12(10)17-13(16-11)8-4-6-9(15)7-5-8/h1-7H,15H2,(H,16,17)
InChIKeyOYRGQZGEESTQIV-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.47
Rot. Bonds1

About 4-(4-chloro-1H-benzimidazol-2-yl)aniline

4-(4-chloro-1H-benzimidazol-2-yl)aniline (PubChem CID 774877) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 4-(4-chloro-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-(4-chloro-1H-benzimidazol-2-yl)aniline
PubChem CID774877
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name4-(4-chloro-1H-benzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1
InChIInChI=1S/C13H10ClN3/c14-10-2-1-3-11-12(10)17-13(16-11)8-4-6-9(15)7-5-8/h1-7H,15H2,(H,16,17)
InChIKeyOYRGQZGEESTQIV-UHFFFAOYSA-N
XLogP3.47
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(4-chloro-1H-benzimidazol-2-yl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 4-(4-chloro-1H-benzimidazol-2-yl)aniline (CID 774877) is 4-(4-chloro-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 4-(4-chloro-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 4-(4-chloro-1H-benzimidazol-2-yl)aniline is Nc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1.
What is the InChIKey of 4-(4-chloro-1H-benzimidazol-2-yl)aniline?
The InChIKey is OYRGQZGEESTQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c14-10-2-1-3-11-12(10)17-13(16-11)8-4-6-9(15)7-5-8/h1-7H,15H2,(H,16,17).
What are the key properties of 4-(4-chloro-1H-benzimidazol-2-yl)aniline?
4-(4-chloro-1H-benzimidazol-2-yl)aniline has a molecular weight of 243.70 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 774877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).