3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

C13H13N3O4 — CID 82783974

IUPAC3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(Cn1c(=O)[nH]c2ccc(C(=O)O)cc21)NC1CC1
InChIInChI=1S/C13H13N3O4/c17-11(14-8-2-3-8)6-16-10-5-7(12(18)19)1-4-9(10)15-13(16)20/h1,4-5,8H,2-3,6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyJSJRZFZMGICEDS-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.31
Rot. Bonds4

About 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82783974) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82783974
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESO=C(Cn1c(=O)[nH]c2ccc(C(=O)O)cc21)NC1CC1
InChIInChI=1S/C13H13N3O4/c17-11(14-8-2-3-8)6-16-10-5-7(12(18)19)1-4-9(10)15-13(16)20/h1,4-5,8H,2-3,6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyJSJRZFZMGICEDS-UHFFFAOYSA-N
XLogP0.31
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82783974) is 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is O=C(Cn1c(=O)[nH]c2ccc(C(=O)O)cc21)NC1CC1.
What is the InChIKey of 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is JSJRZFZMGICEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-11(14-8-2-3-8)6-16-10-5-7(12(18)19)1-4-9(10)15-13(16)20/h1,4-5,8H,2-3,6H2,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylamino)-2-oxoethyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82783974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).