2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid

C12H12N2O2 — CID 83967706

IUPAC2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid
SMILESC=CCn1c(C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H12N2O2/c1-3-6-14-8(2)13-10-7-9(12(15)16)4-5-11(10)14/h3-5,7H,1,6H2,2H3,(H,15,16)
InChIKeySKACBEWYYIYBLU-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.23
Rot. Bonds3

About 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid

2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid (PubChem CID 83967706) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid
PubChem CID83967706
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid
SMILESC=CCn1c(C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H12N2O2/c1-3-6-14-8(2)13-10-7-9(12(15)16)4-5-11(10)14/h3-5,7H,1,6H2,2H3,(H,15,16)
InChIKeySKACBEWYYIYBLU-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
2-methyl-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 79361798
1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 63548848
2-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 63830134
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106376021
1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 143827990
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 62118686
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid
CID 82495640
1-[2-(2-hydroxyethyl)pentyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106116846
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole-5-carboxylic acid
CID 63330197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid (CID 83967706) is 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid is C=CCn1c(C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid?
The InChIKey is SKACBEWYYIYBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-3-6-14-8(2)13-10-7-9(12(15)16)4-5-11(10)14/h3-5,7H,1,6H2,2H3,(H,15,16).
What are the key properties of 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid?
2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 83967706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).