3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid

C13H10BrN3O3 — CID 116834250

IUPAC3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc2ncoc2c1)c1ncc(Br)[nH]1
InChIInChI=1S/C13H10BrN3O3/c14-11-5-15-13(17-11)8(4-12(18)19)7-1-2-9-10(3-7)20-6-16-9/h1-3,5-6,8H,4H2,(H,15,17)(H,18,19)
InChIKeyXSEJQZNURXPHLZ-UHFFFAOYSA-N
MW336.15 g/mol
LogP2.92
Rot. Bonds4

About 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid

3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid (PubChem CID 116834250) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid
PubChem CID116834250
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc2ncoc2c1)c1ncc(Br)[nH]1
InChIInChI=1S/C13H10BrN3O3/c14-11-5-15-13(17-11)8(4-12(18)19)7-1-2-9-10(3-7)20-6-16-9/h1-3,5-6,8H,4H2,(H,15,17)(H,18,19)
InChIKeyXSEJQZNURXPHLZ-UHFFFAOYSA-N
XLogP2.92
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid (CID 116834250) is 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid is O=C(O)CC(c1ccc2ncoc2c1)c1ncc(Br)[nH]1.
What is the InChIKey of 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid?
The InChIKey is XSEJQZNURXPHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-11-5-15-13(17-11)8(4-12(18)19)7-1-2-9-10(3-7)20-6-16-9/h1-3,5-6,8H,4H2,(H,15,17)(H,18,19).
What are the key properties of 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid?
3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid has a molecular weight of 336.15 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid is sourced from PubChem (CID 116834250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).