3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid

C13H13BrN2O2 — CID 82308720

IUPAC3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(Cc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C13H13BrN2O2/c14-10-3-1-9(2-4-10)7-12-15-8-11(16-12)5-6-13(17)18/h1-4,8H,5-7H2,(H,15,16)(H,17,18)
InChIKeyUJZJSVQGBBEVAF-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.78
Rot. Bonds5

About 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid

3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid (PubChem CID 82308720) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid
PubChem CID82308720
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(Cc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C13H13BrN2O2/c14-10-3-1-9(2-4-10)7-12-15-8-11(16-12)5-6-13(17)18/h1-4,8H,5-7H2,(H,15,16)(H,17,18)
InChIKeyUJZJSVQGBBEVAF-UHFFFAOYSA-N
XLogP2.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid (CID 82308720) is 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid is O=C(O)CCc1cnc(Cc2ccc(Br)cc2)[nH]1.
What is the InChIKey of 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
The InChIKey is UJZJSVQGBBEVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-10-3-1-9(2-4-10)7-12-15-8-11(16-12)5-6-13(17)18/h1-4,8H,5-7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid?
3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid has a molecular weight of 309.16 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromophenyl)methyl]-1H-imidazol-5-yl]propanoic acid is sourced from PubChem (CID 82308720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).