methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate

C10H9BrN2O2 — CID 131563579

IUPACmethyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(CBr)cc2[nH]1
InChIInChI=1S/C10H9BrN2O2/c1-15-10(14)9-12-7-3-2-6(5-11)4-8(7)13-9/h2-4H,5H2,1H3,(H,12,13)
InChIKeyFEZACRWBUQYNSG-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.24
Rot. Bonds2

About methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate

methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate (PubChem CID 131563579) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate
PubChem CID131563579
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Namemethyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2ccc(CBr)cc2[nH]1
InChIInChI=1S/C10H9BrN2O2/c1-15-10(14)9-12-7-3-2-6(5-11)4-8(7)13-9/h2-4H,5H2,1H3,(H,12,13)
InChIKeyFEZACRWBUQYNSG-UHFFFAOYSA-N
XLogP2.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(1H-pyrazol-5-yl)-1H-benzimidazole-2-carboxylate
CID 167772958
methyl 5-bromo-6-methyl-1H-benzimidazole-2-carboxylate
CID 131099091
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
CID 147345487
methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
CID 88845211
methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
CID 88845141
methyl 5,6-bis(2-propylphenyl)-1H-benzimidazole-2-carboxylate
CID 175982134
6-benzyl-1H-benzimidazole-2-carboxylic acid
CID 76845904
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate
CID 63357941
N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 82335944

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate (CID 131563579) is methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate is COC(=O)c1nc2ccc(CBr)cc2[nH]1.
What is the InChIKey of methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate?
The InChIKey is FEZACRWBUQYNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-15-10(14)9-12-7-3-2-6(5-11)4-8(7)13-9/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate?
methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate has a molecular weight of 269.10 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 131563579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).