4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid

C13H15BrN2O4 — CID 62350963

IUPAC4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid
SMILESCn1c(=O)n(C)c2cc(C(O)CCC(=O)O)c(Br)cc21
InChIInChI=1S/C13H15BrN2O4/c1-15-9-5-7(11(17)3-4-12(18)19)8(14)6-10(9)16(2)13(15)20/h5-6,11,17H,3-4H2,1-2H3,(H,18,19)
InChIKeyZZUAWHZPSZEPSP-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.54
Rot. Bonds4

About 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid

4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid (PubChem CID 62350963) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid
PubChem CID62350963
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid
SMILESCn1c(=O)n(C)c2cc(C(O)CCC(=O)O)c(Br)cc21
InChIInChI=1S/C13H15BrN2O4/c1-15-9-5-7(11(17)3-4-12(18)19)8(14)6-10(9)16(2)13(15)20/h5-6,11,17H,3-4H2,1-2H3,(H,18,19)
InChIKeyZZUAWHZPSZEPSP-UHFFFAOYSA-N
XLogP1.54
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid?
The IUPAC name of 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid (CID 62350963) is 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid.
What is the SMILES notation for 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid?
The canonical SMILES for 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid is Cn1c(=O)n(C)c2cc(C(O)CCC(=O)O)c(Br)cc21.
What is the InChIKey of 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid?
The InChIKey is ZZUAWHZPSZEPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-15-9-5-7(11(17)3-4-12(18)19)8(14)6-10(9)16(2)13(15)20/h5-6,11,17H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid?
4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid has a molecular weight of 343.18 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid is sourced from PubChem (CID 62350963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).