3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid

C12H14N2O2 — CID 117310850

IUPAC3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc2[nH]cnc12
InChIInChI=1S/C12H14N2O2/c1-12(2,6-10(15)16)8-4-3-5-9-11(8)14-7-13-9/h3-5,7H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBRTREUKSNOPWJN-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.32
Rot. Bonds3

About 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid

3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid (PubChem CID 117310850) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid
PubChem CID117310850
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc2[nH]cnc12
InChIInChI=1S/C12H14N2O2/c1-12(2,6-10(15)16)8-4-3-5-9-11(8)14-7-13-9/h3-5,7H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBRTREUKSNOPWJN-UHFFFAOYSA-N
XLogP2.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-benzimidazol-4-yl)propan-2-ol
CID 117277327
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
1H-benzimidazole-4-carboxylic acid
CID 2771758
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
1H-benzimidazol-4-ol;hydrobromide
CID 23367367
3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
CID 117370365
2-(4-fluoro-1H-benzimidazol-5-yl)acetic acid
CID 130882212
lithium 1H-benzimidazole-4-carboxylate
CID 141288016
2-(4-bromo-1H-benzimidazol-5-yl)acetic acid
CID 130848920
N-methyl-N-phenyl-1H-benzimidazole-4-carboxamide
CID 110700901

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid (CID 117310850) is 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cccc2[nH]cnc12.
What is the InChIKey of 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid?
The InChIKey is BRTREUKSNOPWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,6-10(15)16)8-4-3-5-9-11(8)14-7-13-9/h3-5,7H,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid?
3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117310850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).