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

C14H17BrN2O3 — CID 115420823

IUPAC4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid
SMILESCC(CCC(=O)O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C14H17BrN2O3/c1-8(4-5-13(18)19)9-6-11-12(7-10(9)15)17(3)14(20)16(11)2/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyKKGDYVRNQAEIIH-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.61
Rot. Bonds4

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

4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid (PubChem CID 115420823) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid
PubChem CID115420823
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid
SMILESCC(CCC(=O)O)c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C14H17BrN2O3/c1-8(4-5-13(18)19)9-6-11-12(7-10(9)15)17(3)14(20)16(11)2/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyKKGDYVRNQAEIIH-UHFFFAOYSA-N
XLogP2.61
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid
CID 62350963
5-bromo-6-(1-bromoethyl)-1,3-dimethylbenzimidazol-2-one
CID 62352354
5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350107
5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350096
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
5-bromo-1,3-dimethyl-6-(3-methylbutanoyl)benzimidazol-2-one
CID 62351309
5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 62351685
4-(4-bromo-5-chloro-2-fluorophenyl)pentanoic acid
CID 105398437
5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-hydroxypentanoic acid
CID 62298502
5-bromo-6-[3,3-dimethyl-1-(methylamino)butyl]-1,3-dimethylbenzimidazol-2-one
CID 62350797
5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one
CID 104645862
5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62352035

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid?
The IUPAC name of 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid (CID 115420823) is 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid.
What is the SMILES notation for 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid?
The canonical SMILES for 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid is CC(CCC(=O)O)c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid?
The InChIKey is KKGDYVRNQAEIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8(4-5-13(18)19)9-6-11-12(7-10(9)15)17(3)14(20)16(11)2/h6-8H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid?
4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)pentanoic acid is sourced from PubChem (CID 115420823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).