7-chloro-1,2-dimethylbenzimidazole-5,6-diol

C9H9ClN2O2 — CID 90127246

IUPAC7-chloro-1,2-dimethylbenzimidazole-5,6-diol
SMILESCc1nc2cc(O)c(O)c(Cl)c2n1C
InChIInChI=1S/C9H9ClN2O2/c1-4-11-5-3-6(13)9(14)7(10)8(5)12(4)2/h3,13-14H,1-2H3
InChIKeyDGGWXFOFPTZHJD-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.95
Rot. Bonds

About 7-chloro-1,2-dimethylbenzimidazole-5,6-diol

7-chloro-1,2-dimethylbenzimidazole-5,6-diol (PubChem CID 90127246) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 7-chloro-1,2-dimethylbenzimidazole-5,6-diol.

Molecular Properties

Compound Name7-chloro-1,2-dimethylbenzimidazole-5,6-diol
PubChem CID90127246
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name7-chloro-1,2-dimethylbenzimidazole-5,6-diol
SMILESCc1nc2cc(O)c(O)c(Cl)c2n1C
InChIInChI=1S/C9H9ClN2O2/c1-4-11-5-3-6(13)9(14)7(10)8(5)12(4)2/h3,13-14H,1-2H3
InChIKeyDGGWXFOFPTZHJD-UHFFFAOYSA-N
XLogP1.95
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.95
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 7-chloro-1,2-dimethylbenzimidazole-5,6-diol 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 7-chloro-1,2-dimethylbenzimidazole-5,6-diol?
The IUPAC name of 7-chloro-1,2-dimethylbenzimidazole-5,6-diol (CID 90127246) is 7-chloro-1,2-dimethylbenzimidazole-5,6-diol.
What is the SMILES notation for 7-chloro-1,2-dimethylbenzimidazole-5,6-diol?
The canonical SMILES for 7-chloro-1,2-dimethylbenzimidazole-5,6-diol is Cc1nc2cc(O)c(O)c(Cl)c2n1C.
What is the InChIKey of 7-chloro-1,2-dimethylbenzimidazole-5,6-diol?
The InChIKey is DGGWXFOFPTZHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-4-11-5-3-6(13)9(14)7(10)8(5)12(4)2/h3,13-14H,1-2H3.
What are the key properties of 7-chloro-1,2-dimethylbenzimidazole-5,6-diol?
7-chloro-1,2-dimethylbenzimidazole-5,6-diol has a molecular weight of 212.64 g/mol, XLogP of 1.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,2-dimethylbenzimidazole-5,6-diol is sourced from PubChem (CID 90127246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).