1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid

C13H16N2O4 — CID 115541438

IUPAC1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCOCC(C)Cn1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H16N2O4/c1-8(7-19-2)6-15-10-5-3-4-9(12(16)17)11(10)14-13(15)18/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRKWCBBQJSKZNMQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.31
Rot. Bonds5

About 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid

1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541438) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID115541438
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCOCC(C)Cn1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H16N2O4/c1-8(7-19-2)6-15-10-5-3-4-9(12(16)17)11(10)14-13(15)18/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyRKWCBBQJSKZNMQ-UHFFFAOYSA-N
XLogP1.31
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462
4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931619
2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892
1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541405
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216
1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541480
2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541342
1-(2-morpholin-4-ylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541257
2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541256

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 115541438) is 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid is COCC(C)Cn1c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is RKWCBBQJSKZNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(7-19-2)6-15-10-5-3-4-9(12(16)17)11(10)14-13(15)18/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).