1-butan-2-ylbenzimidazole-5-carboxylic acid

C12H14N2O2 — CID 43566656

IUPAC1-butan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCC(C)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N2O2/c1-3-8(2)14-7-13-10-6-9(12(15)16)4-5-11(10)14/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyVQBHVQPOKNGAOW-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.71
Rot. Bonds3

About 1-butan-2-ylbenzimidazole-5-carboxylic acid

1-butan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 43566656) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-butan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID43566656
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-butan-2-ylbenzimidazole-5-carboxylic acid
SMILESCCC(C)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H14N2O2/c1-3-8(2)14-7-13-10-6-9(12(15)16)4-5-11(10)14/h4-8H,3H2,1-2H3,(H,15,16)
InChIKeyVQBHVQPOKNGAOW-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid
CID 61472679
1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62118038
1-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 61477345
1-octan-4-ylbenzimidazole-5-carboxylic acid
CID 106020672
3-(3-ethylpentan-2-yl)benzimidazole-5-carboxylic acid
CID 82791090
1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid
CID 45282385
1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463486
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
3-(1-pyrazol-1-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 82791147
1-butan-2-ylbenzimidazole;hydrochloride
CID 56832397
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(1-morpholin-4-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 82773676

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-butan-2-ylbenzimidazole-5-carboxylic acid (CID 43566656) is 1-butan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-butan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-butan-2-ylbenzimidazole-5-carboxylic acid is CCC(C)n1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is VQBHVQPOKNGAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-8(2)14-7-13-10-6-9(12(15)16)4-5-11(10)14/h4-8H,3H2,1-2H3,(H,15,16).
What are the key properties of 1-butan-2-ylbenzimidazole-5-carboxylic acid?
1-butan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 43566656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).