Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate

Name: Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₀H₉BrN₂O₂ — CID 131099091

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate

SMILESCOC(=O)c1nc2cc(Br)c(C)cc2[nH]1

InChIInChI=1S/C10H9BrN2O2/c1-5-3-7-8(4-6(5)11)13-9(12-7)10(14)15-2/h3-4H,1-2H3,(H,12,13)

InChIKeyWAMAXRUXYNQTCM-UHFFFAOYSA-N

MW269.10 g/mol

LogP2.42

Rot. Bonds1

About Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate

Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate (PubChem CID 131099091) has the molecular formula C₁₀H₉BrN₂O₂ and a molecular weight of 269.10 g/mol. Its IUPAC name is methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Name	Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate
PubChem CID	131099091
Molecular Formula	C₁₀H₉BrN₂O₂
Molecular Weight	269.10 g/mol
Exact Mass	267.98
IUPAC Name	methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate
SMILES	COC(=O)c1nc2cc(Br)c(C)cc2[nH]1
InChI	InChI=1S/C10H9BrN2O2/c1-5-3-7-8(4-6(5)11)13-9(12-7)10(14)15-2/h3-4H,1-2H3,(H,12,13)
InChIKey	WAMAXRUXYNQTCM-UHFFFAOYSA-N
XLogP	2.42
TPSA	54.98 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.10
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate?

The IUPAC name of Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate (CID 131099091) is methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate.

What is the SMILES notation for Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate?

The canonical SMILES for Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate is COC(=O)c1nc2cc(Br)c(C)cc2[nH]1.

What is the InChIKey of Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate?

The InChIKey is WAMAXRUXYNQTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-5-3-7-8(4-6(5)11)13-9(12-7)10(14)15-2/h3-4H,1-2H3,(H,12,13).

What are the key properties of Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate?

Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate has a molecular weight of 269.10 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 131099091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 131099091 — identifiers, structure, computed properties (public domain)

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