2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid

C16H22N2O3 — CID 115541404

IUPAC2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid
SMILESCC(C)(C)CC(C)(C)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C16H22N2O3/c1-15(2,3)9-16(4,5)18-11-8-6-7-10(13(19)20)12(11)17-14(18)21/h6-8H,9H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyXAZXUNQKSGOPAQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.20
Rot. Bonds3

About 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid

2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541404) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid
PubChem CID115541404
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid
SMILESCC(C)(C)CC(C)(C)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C16H22N2O3/c1-15(2,3)9-16(4,5)18-11-8-6-7-10(13(19)20)12(11)17-14(18)21/h6-8H,9H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyXAZXUNQKSGOPAQ-UHFFFAOYSA-N
XLogP3.20
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
1-(1-amino-2-methyl-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541434
1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541446
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892
1-(2,3-dimethylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541232
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-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 104966720
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462
1-(2-cyclohexylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541346
1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541480
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid (CID 115541404) is 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid is CC(C)(C)CC(C)(C)n1c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid?
The InChIKey is XAZXUNQKSGOPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2,3)9-16(4,5)18-11-8-6-7-10(13(19)20)12(11)17-14(18)21/h6-8H,9H2,1-5H3,(H,17,21)(H,19,20).
What are the key properties of 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid?
2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).