3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid

C13H11BrN2O4 — CID 84611790

IUPAC3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc3c(c2)OCO3)c(Br)[nH]1
InChIInChI=1S/C13H11BrN2O4/c14-13-12(15-10(16-13)3-4-11(17)18)7-1-2-8-9(5-7)20-6-19-8/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyKNSBEMLNQQYVTO-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.59
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid

3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid (PubChem CID 84611790) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
PubChem CID84611790
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc3c(c2)OCO3)c(Br)[nH]1
InChIInChI=1S/C13H11BrN2O4/c14-13-12(15-10(16-13)3-4-11(17)18)7-1-2-8-9(5-7)20-6-19-8/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeyKNSBEMLNQQYVTO-UHFFFAOYSA-N
XLogP2.59
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid (CID 84611790) is 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid is O=C(O)CCc1nc(-c2ccc3c(c2)OCO3)c(Br)[nH]1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid?
The InChIKey is KNSBEMLNQQYVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c14-13-12(15-10(16-13)3-4-11(17)18)7-1-2-8-9(5-7)20-6-19-8/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid?
3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid has a molecular weight of 339.15 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid is sourced from PubChem (CID 84611790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).