3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid

C13H12BrN3O2 — CID 84645955

IUPAC3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid
SMILESCn1c(CCC(=O)O)cn2c3ccc(Br)cc3nc12
InChIInChI=1S/C13H12BrN3O2/c1-16-9(3-5-12(18)19)7-17-11-4-2-8(14)6-10(11)15-13(16)17/h2,4,6-7H,3,5H2,1H3,(H,18,19)
InChIKeyBRSHPSIFEKSPEC-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.61
Rot. Bonds3

About 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid

3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid (PubChem CID 84645955) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid
PubChem CID84645955
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid
SMILESCn1c(CCC(=O)O)cn2c3ccc(Br)cc3nc12
InChIInChI=1S/C13H12BrN3O2/c1-16-9(3-5-12(18)19)7-17-11-4-2-8(14)6-10(11)15-13(16)17/h2,4,6-7H,3,5H2,1H3,(H,18,19)
InChIKeyBRSHPSIFEKSPEC-UHFFFAOYSA-N
XLogP2.61
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-fluoro-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid
CID 84638484
3-(5-bromo-2-ethylbenzimidazol-1-yl)propanoic acid
CID 84815767
4-(5-bromo-1-cyclopropylbenzimidazol-2-yl)butanoic acid
CID 60784268
3-(5-bromo-7-methyl-1,3-benzoxazol-2-yl)propanoic acid
CID 82233736
3-(5-bromo-2-methylindazol-3-yl)propanoic acid
CID 84730630
6-chloro-3-methylimidazo[1,2-a]benzimidazole-2-carboxylic acid
CID 84633575
3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid
CID 84638243
3-(5-bromoindazol-2-yl)propanoic acid
CID 84729968
5-bromo-2-ethyl-1-methylbenzimidazole
CID 84701099
3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one
CID 79873273
3-(5-bromo-3-methylindol-1-yl)propanoic acid
CID 82502249
N-methyl-1-(3-methyl-6-propan-2-ylimidazo[1,2-a]benzimidazol-2-yl)methanamine
CID 84636129

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid (CID 84645955) is 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid is Cn1c(CCC(=O)O)cn2c3ccc(Br)cc3nc12.
What is the InChIKey of 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid?
The InChIKey is BRSHPSIFEKSPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-16-9(3-5-12(18)19)7-17-11-4-2-8(14)6-10(11)15-13(16)17/h2,4,6-7H,3,5H2,1H3,(H,18,19).
What are the key properties of 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid?
3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-methylimidazo[1,2-a]benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 84645955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).