3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid

C14H15BrN2O2 — CID 84605389

IUPAC3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid
SMILESCc1cccc(-c2nc(CCC(=O)O)c(Br)n2C)c1
InChIInChI=1S/C14H15BrN2O2/c1-9-4-3-5-10(8-9)14-16-11(6-7-12(18)19)13(15)17(14)2/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyNNRXCWRYEISQJN-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.18
Rot. Bonds4

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

3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid (PubChem CID 84605389) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid
PubChem CID84605389
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid
SMILESCc1cccc(-c2nc(CCC(=O)O)c(Br)n2C)c1
InChIInChI=1S/C14H15BrN2O2/c1-9-4-3-5-10(8-9)14-16-11(6-7-12(18)19)13(15)17(14)2/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyNNRXCWRYEISQJN-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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Related Compounds

3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid
CID 84605380
3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid
CID 82390426
3-[5-methyl-4-(3-methylphenyl)-1H-pyrazol-3-yl]propanoic acid
CID 82478389
3-[4-(methoxymethyl)-2-(3-methylphenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82440255
3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
CID 82198090
3-[2-(3-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid
CID 82433961
4-[2-(3-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82149999
3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid
CID 84607468
2-[4,6-dimethyl-2-(3-methylphenyl)pyrimidin-5-yl]acetic acid
CID 61269584
3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid
CID 56770644
1-methyl-2-(3-methylphenyl)imidazole-4,5-diol
CID 70622359
3-(3,5-dimethylimidazo[1,5-a]pyridin-1-yl)propanoic acid
CID 83836478

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid (CID 84605389) is 3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid is Cc1cccc(-c2nc(CCC(=O)O)c(Br)n2C)c1.
What is the InChIKey of 3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid?
The InChIKey is NNRXCWRYEISQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-4-3-5-10(8-9)14-16-11(6-7-12(18)19)13(15)17(14)2/h3-5,8H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid?
3-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-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-[5-bromo-1-methyl-2-(3-methylphenyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 84605389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).