2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid

C12H12N2O4 — CID 18740804

IUPAC2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C12H12N2O4/c1-18-11(15)5-4-10-13-8-3-2-7(12(16)17)6-9(8)14-10/h2-3,6H,4-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyCNPGPZPOEPXWHK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.37
Rot. Bonds4

About 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid

2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 18740804) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID18740804
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C12H12N2O4/c1-18-11(15)5-4-10-13-8-3-2-7(12(16)17)6-9(8)14-10/h2-3,6H,4-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyCNPGPZPOEPXWHK-UHFFFAOYSA-N
XLogP1.37
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid
CID 54123271
methyl 3-[2-(chloromethyl)-3H-benzimidazol-5-yl]propanoate
CID 122513917
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
CID 112603089
2-[3-(diethylamino)propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586689
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829299
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 44630855
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid (CID 18740804) is 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid is COC(=O)CCc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is CNPGPZPOEPXWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-18-11(15)5-4-10-13-8-3-2-7(12(16)17)6-9(8)14-10/h2-3,6H,4-5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid?
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 18740804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).