4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid

C13H15BrN2O2 — CID 104574011

IUPAC4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid
SMILESCc1cc(Br)cc2[nH]c(CC(C)CC(=O)O)nc12
InChIInChI=1S/C13H15BrN2O2/c1-7(4-12(17)18)3-11-15-10-6-9(14)5-8(2)13(10)16-11/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAZGUPBGQLASHHP-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.29
Rot. Bonds4

About 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid

4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid (PubChem CID 104574011) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid
PubChem CID104574011
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid
SMILESCc1cc(Br)cc2[nH]c(CC(C)CC(=O)O)nc12
InChIInChI=1S/C13H15BrN2O2/c1-7(4-12(17)18)3-11-15-10-6-9(14)5-8(2)13(10)16-11/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAZGUPBGQLASHHP-UHFFFAOYSA-N
XLogP3.29
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid (CID 104574011) is 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid is Cc1cc(Br)cc2[nH]c(CC(C)CC(=O)O)nc12.
What is the InChIKey of 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid?
The InChIKey is AZGUPBGQLASHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-7(4-12(17)18)3-11-15-10-6-9(14)5-8(2)13(10)16-11/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid?
4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid has a molecular weight of 311.18 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 104574011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).