3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid

C14H15BrN2O2 — CID 84605380

IUPAC3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nc(-c2cccc(Br)c2)n1C
InChIInChI=1S/C14H15BrN2O2/c1-9-12(6-7-13(18)19)16-14(17(9)2)10-4-3-5-11(15)8-10/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyQTZVDHPPZKLGAZ-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.18
Rot. Bonds4

About 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid

3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid (PubChem CID 84605380) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid
PubChem CID84605380
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nc(-c2cccc(Br)c2)n1C
InChIInChI=1S/C14H15BrN2O2/c1-9-12(6-7-13(18)19)16-14(17(9)2)10-4-3-5-11(15)8-10/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyQTZVDHPPZKLGAZ-UHFFFAOYSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid (CID 84605380) is 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid is Cc1c(CCC(=O)O)nc(-c2cccc(Br)c2)n1C.
What is the InChIKey of 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid?
The InChIKey is QTZVDHPPZKLGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-12(6-7-13(18)19)16-14(17(9)2)10-4-3-5-11(15)8-10/h3-5,8H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid?
3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid has a molecular weight of 323.19 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid is sourced from PubChem (CID 84605380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).