1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid

C16H14N2O3 — CID 4516609

IUPAC1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C16H14N2O3/c1-10-17-14-8-11(16(19)20)6-7-15(14)18(10)12-4-3-5-13(9-12)21-2/h3-9H,1-2H3,(H,19,20)
InChIKeyKOGPOZBIQYKOOX-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.04
Rot. Bonds3

About 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid

1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 4516609) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid
PubChem CID4516609
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C16H14N2O3/c1-10-17-14-8-11(16(19)20)6-7-15(14)18(10)12-4-3-5-13(9-12)21-2/h3-9H,1-2H3,(H,19,20)
InChIKeyKOGPOZBIQYKOOX-UHFFFAOYSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid (CID 4516609) is 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid is COc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is KOGPOZBIQYKOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10-17-14-8-11(16(19)20)6-7-15(14)18(10)12-4-3-5-13(9-12)21-2/h3-9H,1-2H3,(H,19,20).
What are the key properties of 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid?
1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 4516609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).