4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid

C11H9BrN2O4 — CID 62381373

IUPAC4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C11H9BrN2O4/c12-6-4-8-7(13-11(18)14-8)3-5(6)9(15)1-2-10(16)17/h3-4H,1-2H2,(H,16,17)(H2,13,14,18)
InChIKeyUFGMJSMMECCUOT-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.67
Rot. Bonds4

About 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid

4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid (PubChem CID 62381373) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid
PubChem CID62381373
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc2[nH]c(=O)[nH]c2cc1Br
InChIInChI=1S/C11H9BrN2O4/c12-6-4-8-7(13-11(18)14-8)3-5(6)9(15)1-2-10(16)17/h3-4H,1-2H2,(H,16,17)(H2,13,14,18)
InChIKeyUFGMJSMMECCUOT-UHFFFAOYSA-N
XLogP1.67
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid (CID 62381373) is 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc2[nH]c(=O)[nH]c2cc1Br.
What is the InChIKey of 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid?
The InChIKey is UFGMJSMMECCUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c12-6-4-8-7(13-11(18)14-8)3-5(6)9(15)1-2-10(16)17/h3-4H,1-2H2,(H,16,17)(H2,13,14,18).
What are the key properties of 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid?
4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid has a molecular weight of 313.11 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 62381373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).