3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid

C12H14N2O4 — CID 82781664

IUPAC3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCOCC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H14N2O4/c1-7(6-18-2)14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyLLBJYKCEZKHJAN-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.24
Rot. Bonds4

About 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid

3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82781664) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82781664
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCOCC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H14N2O4/c1-7(6-18-2)14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyLLBJYKCEZKHJAN-UHFFFAOYSA-N
XLogP1.24
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784325
3-(1-methoxypropan-2-yl)-1H-benzimidazol-2-one
CID 10442968
2-oxo-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-5-carboxylic acid
CID 82769505
1-(1-methylsulfonylpropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 64643795
4-hexan-2-yl-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82770622
1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61498727
3-(dimethylamino)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 83015711
4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784459
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-5-carboxylic acid
CID 43524092
3-(2-ethylphenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770328
4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784386
4-(1-cyclopropylethyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784118

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82781664) is 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid is COCC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is LLBJYKCEZKHJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7(6-18-2)14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82781664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).