3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid

C13H14N2O2 — CID 90022097

IUPAC3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid
SMILESCc1nc(-c2cc(C(=O)O)ccc2C)c(C)[nH]1
InChIInChI=1S/C13H14N2O2/c1-7-4-5-10(13(16)17)6-11(7)12-8(2)14-9(3)15-12/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyCEORMMVQBXGYLO-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.70
Rot. Bonds2

About 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid

3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid (PubChem CID 90022097) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid
PubChem CID90022097
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid
SMILESCc1nc(-c2cc(C(=O)O)ccc2C)c(C)[nH]1
InChIInChI=1S/C13H14N2O2/c1-7-4-5-10(13(16)17)6-11(7)12-8(2)14-9(3)15-12/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyCEORMMVQBXGYLO-UHFFFAOYSA-N
XLogP2.70
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylphenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-7-yl)piperidin-1-yl]methanone
CID 90030559
4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 129038073
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzoic acid
CID 146521368
4-(hydroxymethyl)-3-(2-methyl-3H-benzimidazol-5-yl)benzoic acid
CID 171064454
2-[4-(2,5-dimethylphenyl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82294206
sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide
CID 162134930
4-methyl-3-quinolin-7-ylbenzoic acid
CID 81475808
4-methyl-3-quinazolin-6-ylbenzoic acid
CID 58829177
4-methyl-3-(1-methylpyrazol-3-yl)benzoic acid
CID 103131524
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
CID 136964683
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid (CID 90022097) is 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid is Cc1nc(-c2cc(C(=O)O)ccc2C)c(C)[nH]1.
What is the InChIKey of 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid?
The InChIKey is CEORMMVQBXGYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-7-4-5-10(13(16)17)6-11(7)12-8(2)14-9(3)15-12/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid?
3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid is sourced from PubChem (CID 90022097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).