4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol

C16H15ClN2O2 — CID 136885662

IUPAC4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol
SMILESCCCn1c(-c2ccc(O)c(O)c2)nc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClN2O2/c1-2-7-19-13-9-11(17)4-5-12(13)18-16(19)10-3-6-14(20)15(21)8-10/h3-6,8-9,20-21H,2,7H2,1H3
InChIKeyWWAWTVCMWQUXJE-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.18
Rot. Bonds3

About 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol

4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol (PubChem CID 136885662) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol
PubChem CID136885662
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol
SMILESCCCn1c(-c2ccc(O)c(O)c2)nc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClN2O2/c1-2-7-19-13-9-11(17)4-5-12(13)18-16(19)10-3-6-14(20)15(21)8-10/h3-6,8-9,20-21H,2,7H2,1H3
InChIKeyWWAWTVCMWQUXJE-UHFFFAOYSA-N
XLogP4.18
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol 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

4-(6-chloro-1-propylbenzimidazol-2-yl)-N-methylaniline
CID 104698561
2-[6-chloro-2-(4-chlorophenyl)benzimidazol-1-yl]ethanol
CID 10638406
4-(1-ethyl-6-fluorobenzimidazol-2-yl)benzene-1,2-diol
CID 136885635
6-chloro-2-ethyl-1-propylbenzimidazole
CID 46310724
5-chloro-2-(6-chloro-1-ethylbenzimidazol-2-yl)phenol
CID 136968059
3-[6-chloro-2-(3-methylphenyl)benzimidazol-1-yl]propan-1-ol
CID 46308458
[4-(6-chloro-1-ethylbenzimidazol-2-yl)phenyl]methanamine
CID 115472637
2-(6-chloro-1-propylbenzimidazol-2-yl)butan-2-amine
CID 115472892
3-(5-chloro-1-propylbenzimidazol-2-yl)-2-methylphenol
CID 82810464
3-amino-1-(6-chloro-1-propylbenzimidazol-2-yl)propan-1-ol
CID 107835456
6-chloro-1-dodecyl-2-methylbenzimidazole
CID 139664986
5-(1-propylbenzimidazol-2-yl)benzene-1,3-diol
CID 107704465

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol (CID 136885662) is 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol is CCCn1c(-c2ccc(O)c(O)c2)nc2ccc(Cl)cc21.
What is the InChIKey of 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
The InChIKey is WWAWTVCMWQUXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-2-7-19-13-9-11(17)4-5-12(13)18-16(19)10-3-6-14(20)15(21)8-10/h3-6,8-9,20-21H,2,7H2,1H3.
What are the key properties of 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol has a molecular weight of 302.76 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1-propylbenzimidazol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 136885662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).