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

C16H18N2O3 — CID 115541544

IUPAC1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)n2CC(C1CC1)C1CC1
InChIInChI=1S/C16H18N2O3/c19-15(20)11-2-1-3-13-14(11)17-16(21)18(13)8-12(9-4-5-9)10-6-7-10/h1-3,9-10,12H,4-8H2,(H,17,21)(H,19,20)
InChIKeyLTCQWOIMWLXEBV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.46
Rot. Bonds5

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

1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541544) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID115541544
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)n2CC(C1CC1)C1CC1
InChIInChI=1S/C16H18N2O3/c19-15(20)11-2-1-3-13-14(11)17-16(21)18(13)8-12(9-4-5-9)10-6-7-10/h1-3,9-10,12H,4-8H2,(H,17,21)(H,19,20)
InChIKeyLTCQWOIMWLXEBV-UHFFFAOYSA-N
XLogP2.46
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
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
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
1-[(3-methylcyclopentyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 107413611
1-(2-morpholin-4-ylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541257
1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 104966720
1-(1,4-dioxan-2-ylmethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541349
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
2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541342

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 115541544) is 1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2c1[nH]c(=O)n2CC(C1CC1)C1CC1.
What is the InChIKey of 1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is LTCQWOIMWLXEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-15(20)11-2-1-3-13-14(11)17-16(21)18(13)8-12(9-4-5-9)10-6-7-10/h1-3,9-10,12H,4-8H2,(H,17,21)(H,19,20).
What are the key properties of 1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).