2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid

C12H12N2O4 — CID 166152409

IUPAC2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
SMILESCOC(=O)c1cccc2c1nc(C)n2CC(=O)O
InChIInChI=1S/C12H12N2O4/c1-7-13-11-8(12(17)18-2)4-3-5-9(11)14(7)6-10(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyYMUQZVHUVJOSRY-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.22
Rot. Bonds3

About 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid

2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid (PubChem CID 166152409) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
PubChem CID166152409
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
SMILESCOC(=O)c1cccc2c1nc(C)n2CC(=O)O
InChIInChI=1S/C12H12N2O4/c1-7-13-11-8(12(17)18-2)4-3-5-9(11)14(7)6-10(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyYMUQZVHUVJOSRY-UHFFFAOYSA-N
XLogP1.22
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate
CID 166152410
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate
CID 171108079
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
methyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 18166122
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 106240755

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid (CID 166152409) is 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid is COC(=O)c1cccc2c1nc(C)n2CC(=O)O.
What is the InChIKey of 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid?
The InChIKey is YMUQZVHUVJOSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-13-11-8(12(17)18-2)4-3-5-9(11)14(7)6-10(15)16/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid?
2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid has a molecular weight of 248.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 166152409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).