1-methylbenzimidazole-5,6-diol;hydrobromide

C8H9BrN2O2 — CID 70571502

IUPAC1-methylbenzimidazole-5,6-diol;hydrobromide
SMILESBr.Cn1cnc2cc(O)c(O)cc21
InChIInChI=1S/C8H8N2O2.BrH/c1-10-4-9-5-2-7(11)8(12)3-6(5)10;/h2-4,11-12H,1H3;1H
InChIKeyHGCLJINUQMGCBM-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.56
Rot. Bonds

About 1-methylbenzimidazole-5,6-diol;hydrobromide

1-methylbenzimidazole-5,6-diol;hydrobromide (PubChem CID 70571502) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 1-methylbenzimidazole-5,6-diol;hydrobromide.

Molecular Properties

Compound Name1-methylbenzimidazole-5,6-diol;hydrobromide
PubChem CID70571502
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name1-methylbenzimidazole-5,6-diol;hydrobromide
SMILESBr.Cn1cnc2cc(O)c(O)cc21
InChIInChI=1S/C8H8N2O2.BrH/c1-10-4-9-5-2-7(11)8(12)3-6(5)10;/h2-4,11-12H,1H3;1H
InChIKeyHGCLJINUQMGCBM-UHFFFAOYSA-N
XLogP1.56
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylbenzimidazole-5,6-diol;hydrobromide?
The IUPAC name of 1-methylbenzimidazole-5,6-diol;hydrobromide (CID 70571502) is 1-methylbenzimidazole-5,6-diol;hydrobromide.
What is the SMILES notation for 1-methylbenzimidazole-5,6-diol;hydrobromide?
The canonical SMILES for 1-methylbenzimidazole-5,6-diol;hydrobromide is Br.Cn1cnc2cc(O)c(O)cc21.
What is the InChIKey of 1-methylbenzimidazole-5,6-diol;hydrobromide?
The InChIKey is HGCLJINUQMGCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2.BrH/c1-10-4-9-5-2-7(11)8(12)3-6(5)10;/h2-4,11-12H,1H3;1H.
What are the key properties of 1-methylbenzimidazole-5,6-diol;hydrobromide?
1-methylbenzimidazole-5,6-diol;hydrobromide has a molecular weight of 245.08 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzimidazole-5,6-diol;hydrobromide is sourced from PubChem (CID 70571502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).