1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid

C16H20N2O3 — CID 115541480

IUPAC1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCC1CCC(Cn2c(=O)[nH]c3c(C(=O)O)cccc32)CC1
InChIInChI=1S/C16H20N2O3/c1-10-5-7-11(8-6-10)9-18-13-4-2-3-12(15(19)20)14(13)17-16(18)21/h2-4,10-11H,5-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyMWSJWOYRRYLWRH-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.85
Rot. Bonds3

About 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid

1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541480) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID115541480
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCC1CCC(Cn2c(=O)[nH]c3c(C(=O)O)cccc32)CC1
InChIInChI=1S/C16H20N2O3/c1-10-5-7-11(8-6-10)9-18-13-4-2-3-12(15(19)20)14(13)17-16(18)21/h2-4,10-11H,5-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyMWSJWOYRRYLWRH-UHFFFAOYSA-N
XLogP2.85
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methylcyclopentyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 107413611
1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541301
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-(2-cyclohexylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541346
1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541349
1-(2-morpholin-4-ylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541257
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892
1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 104966720
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 115541480) is 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is CC1CCC(Cn2c(=O)[nH]c3c(C(=O)O)cccc32)CC1.
What is the InChIKey of 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is MWSJWOYRRYLWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-5-7-11(8-6-10)9-18-13-4-2-3-12(15(19)20)14(13)17-16(18)21/h2-4,10-11H,5-9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).