4-(1,4,5-trimethylimidazol-2-yl)benzoic acid

C13H14N2O2 — CID 21313626

IUPAC4-(1,4,5-trimethylimidazol-2-yl)benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)n(C)c1C
InChIInChI=1S/C13H14N2O2/c1-8-9(2)15(3)12(14-8)10-4-6-11(7-5-10)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyDZRNMMMIFDNPIK-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.40
Rot. Bonds2

About 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid

4-(1,4,5-trimethylimidazol-2-yl)benzoic acid (PubChem CID 21313626) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,4,5-trimethylimidazol-2-yl)benzoic acid
PubChem CID21313626
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-(1,4,5-trimethylimidazol-2-yl)benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)n(C)c1C
InChIInChI=1S/C13H14N2O2/c1-8-9(2)15(3)12(14-8)10-4-6-11(7-5-10)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyDZRNMMMIFDNPIK-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,4,5-trimethylimidazol-2-yl)phenol
CID 135971971
4-(1-methylimidazol-2-yl)benzoic acid
CID 23009409
4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]benzoic acid
CID 112597595
2-(4-bromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63893020
4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid
CID 155192600
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596
4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid
CID 166258177
4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926543

Frequently Asked Questions

What is the IUPAC name of 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid?
The IUPAC name of 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid (CID 21313626) is 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid?
The canonical SMILES for 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid is Cc1nc(-c2ccc(C(=O)O)cc2)n(C)c1C.
What is the InChIKey of 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid?
The InChIKey is DZRNMMMIFDNPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-9(2)15(3)12(14-8)10-4-6-11(7-5-10)13(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid?
4-(1,4,5-trimethylimidazol-2-yl)benzoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,5-trimethylimidazol-2-yl)benzoic acid is sourced from PubChem (CID 21313626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).