3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid

C11H15BrN2O3 — CID 116834267

IUPAC3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)CC(c1ncc(Br)[nH]1)C1CCOCC1
InChIInChI=1S/C11H15BrN2O3/c12-9-6-13-11(14-9)8(5-10(15)16)7-1-3-17-4-2-7/h6-8H,1-5H2,(H,13,14)(H,15,16)
InChIKeySUPDKRNPBVUACP-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.16
Rot. Bonds4

About 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid

3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid (PubChem CID 116834267) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid
PubChem CID116834267
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)CC(c1ncc(Br)[nH]1)C1CCOCC1
InChIInChI=1S/C11H15BrN2O3/c12-9-6-13-11(14-9)8(5-10(15)16)7-1-3-17-4-2-7/h6-8H,1-5H2,(H,13,14)(H,15,16)
InChIKeySUPDKRNPBVUACP-UHFFFAOYSA-N
XLogP2.16
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid (CID 116834267) is 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid is O=C(O)CC(c1ncc(Br)[nH]1)C1CCOCC1.
What is the InChIKey of 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid?
The InChIKey is SUPDKRNPBVUACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c12-9-6-13-11(14-9)8(5-10(15)16)7-1-3-17-4-2-7/h6-8H,1-5H2,(H,13,14)(H,15,16).
What are the key properties of 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid?
3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid has a molecular weight of 303.16 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-imidazol-2-yl)-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 116834267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).