2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid

C13H14N2O3 — CID 175228818

IUPAC2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid
SMILESCc1ncc(C(O)c2ccccc2C(=O)O)n1C
InChIInChI=1S/C13H14N2O3/c1-8-14-7-11(15(8)2)12(16)9-5-3-4-6-10(9)13(17)18/h3-7,12,16H,1-2H3,(H,17,18)
InChIKeyHGANOGTYYJFMQC-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.51
Rot. Bonds3

About 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid

2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid (PubChem CID 175228818) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid
PubChem CID175228818
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid
SMILESCc1ncc(C(O)c2ccccc2C(=O)O)n1C
InChIInChI=1S/C13H14N2O3/c1-8-14-7-11(15(8)2)12(16)9-5-3-4-6-10(9)13(17)18/h3-7,12,16H,1-2H3,(H,17,18)
InChIKeyHGANOGTYYJFMQC-UHFFFAOYSA-N
XLogP1.51
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-3-fluorophenyl)-(2,3-dimethylimidazol-4-yl)methanol
CID 114283580
(3-bromo-2-chlorophenyl)-(2,3-dimethylimidazol-4-yl)methanol
CID 114283578
2-(2,3-dimethylimidazol-4-yl)-2-hydroxyacetic acid
CID 82412586
2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
CID 61023494
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-[hydroxy-(4-methoxy-3,5-dimethylphenyl)methyl]benzoic acid
CID 83046006
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
2-[(2,5-dichlorothiophen-3-yl)-hydroxymethyl]benzoic acid
CID 43167368
(2,3-dimethylimidazol-4-yl)-(2,3-dimethylphenyl)methanamine
CID 114283525
(R)-(3-methyl-2-propan-2-ylimidazol-4-yl)-naphthalen-1-ylmethanol
CID 763704
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid (CID 175228818) is 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid is Cc1ncc(C(O)c2ccccc2C(=O)O)n1C.
What is the InChIKey of 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid?
The InChIKey is HGANOGTYYJFMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-14-7-11(15(8)2)12(16)9-5-3-4-6-10(9)13(17)18/h3-7,12,16H,1-2H3,(H,17,18).
What are the key properties of 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid?
2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]benzoic acid is sourced from PubChem (CID 175228818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).