2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid

C11H8N2O2 — CID 91601812

IUPAC2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESC#Cc1nc2c(C(=O)O)cc(C)cc2[nH]1
InChIInChI=1S/C11H8N2O2/c1-3-9-12-8-5-6(2)4-7(11(14)15)10(8)13-9/h1,4-5H,2H3,(H,12,13)(H,14,15)
InChIKeyATBJNFHZBPPBGD-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.55
Rot. Bonds1

About 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid

2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 91601812) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID91601812
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESC#Cc1nc2c(C(=O)O)cc(C)cc2[nH]1
InChIInChI=1S/C11H8N2O2/c1-3-9-12-8-5-6(2)4-7(11(14)15)10(8)13-9/h1,4-5H,2H3,(H,12,13)(H,14,15)
InChIKeyATBJNFHZBPPBGD-UHFFFAOYSA-N
XLogP1.55
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 91318855
6-methyl-2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 84683704
2-hexa-2,4-dien-3-yl-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 91304934
6-methyl-2-(4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46946985
6-methyl-2-(4-pyridin-2-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46947380
2-[4-[4-(2-cyclopentyl-2-oxoethyl)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073914
6-fluoro-2-(3-fluoro-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 103436169
6-methyl-2-(4-phenylphenyl)-1H-benzimidazole-4-carboxamide
CID 122182183
2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073937
4-bromo-6-methyl-1H-benzimidazole-2-carboxylic acid
CID 84635509
2-(4,6-dimethyl-1H-benzimidazol-2-yl)acetic acid
CID 3159719
2,6-dichloro-1H-benzimidazole-4-carboxylic acid
CID 130870211

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 91601812) is 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid is C#Cc1nc2c(C(=O)O)cc(C)cc2[nH]1.
What is the InChIKey of 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ATBJNFHZBPPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-3-9-12-8-5-6(2)4-7(11(14)15)10(8)13-9/h1,4-5H,2H3,(H,12,13)(H,14,15).
What are the key properties of 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 200.20 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 91601812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).