6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid

C13H13BrN2O2 — CID 114263397

IUPAC6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2[nH]c(CC3CCC3)nc12
InChIInChI=1S/C13H13BrN2O2/c14-8-5-9(13(17)18)12-10(6-8)15-11(16-12)4-7-2-1-3-7/h5-7H,1-4H2,(H,15,16)(H,17,18)
InChIKeyLRJWYMXDXKMYKD-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.37
Rot. Bonds3

About 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid

6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 114263397) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID114263397
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2[nH]c(CC3CCC3)nc12
InChIInChI=1S/C13H13BrN2O2/c14-8-5-9(13(17)18)12-10(6-8)15-11(16-12)4-7-2-1-3-7/h5-7H,1-4H2,(H,15,16)(H,17,18)
InChIKeyLRJWYMXDXKMYKD-UHFFFAOYSA-N
XLogP3.37
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2-(cyclobutylmethyl)-1H-benzimidazol-4-amine
CID 103163852
6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 114263400
6-fluoro-2-(oxan-2-ylmethyl)-1H-benzimidazole-4-carboxylic acid
CID 103436201
2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid
CID 83135925
2-[(3-ethoxycyclobutyl)methyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
CID 103436069
6-bromo-2-(cyclopentylmethyl)-1H-benzimidazole
CID 64723934
2-(cycloheptylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
CID 114458333
6-fluoro-2-[(4-fluorophenyl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 103435877
5-bromo-2-(cycloheptylmethyl)-6-fluoro-1H-benzimidazole
CID 114458309
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid
CID 175373879
4-chloro-2-(cycloheptylmethyl)-1H-benzimidazole
CID 114458303
5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
CID 65458774

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid (CID 114263397) is 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cc(Br)cc2[nH]c(CC3CCC3)nc12.
What is the InChIKey of 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is LRJWYMXDXKMYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-8-5-9(13(17)18)12-10(6-8)15-11(16-12)4-7-2-1-3-7/h5-7H,1-4H2,(H,15,16)(H,17,18).
What are the key properties of 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid?
6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 114263397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).