1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid

C14H18N2O3 — CID 115541446

IUPAC1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCCCC(CC)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O3/c1-3-6-9(4-2)16-11-8-5-7-10(13(17)18)12(11)15-14(16)19/h5,7-9H,3-4,6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyLDNINADMQSCNES-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.78
Rot. Bonds5

About 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid

1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541446) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID115541446
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCCCC(CC)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C14H18N2O3/c1-3-6-9(4-2)16-11-8-5-7-10(13(17)18)12(11)15-14(16)19/h5,7-9H,3-4,6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyLDNINADMQSCNES-UHFFFAOYSA-N
XLogP2.78
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.78
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-methoxy-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541405
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541314
1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541370
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
1-hexan-3-yl-2,4-dioxopyrimidine-5-carboxylic acid
CID 79875245
3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid
CID 70277464
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892
1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541310
2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid
CID 115541404
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

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 115541446) is 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid is CCCC(CC)n1c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is LDNINADMQSCNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-6-9(4-2)16-11-8-5-7-10(13(17)18)12(11)15-14(16)19/h5,7-9H,3-4,6H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).