4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine

C13H14I2N2O3 — CID 158935593

IUPAC4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine
SMILESCc1ncc(CO)n1Cc1ccc(C(=O)O)cc1.II
InChIInChI=1S/C13H14N2O3.I2/c1-9-14-6-12(8-16)15(9)7-10-2-4-11(5-3-10)13(17)18;1-2/h2-6,16H,7-8H2,1H3,(H,17,18);
InChIKeyJJPLCRPYXDTPOJ-UHFFFAOYSA-N
MW500.07 g/mol
LogP3.20
Rot. Bonds4

About 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine

4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine (PubChem CID 158935593) has the molecular formula C13H14I2N2O3 and a molecular weight of 500.07 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine
PubChem CID158935593
Molecular FormulaC13H14I2N2O3
Molecular Weight500.07 g/mol
Exact Mass499.91
IUPAC Name4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine
SMILESCc1ncc(CO)n1Cc1ccc(C(=O)O)cc1.II
InChIInChI=1S/C13H14N2O3.I2/c1-9-14-6-12(8-16)15(9)7-10-2-4-11(5-3-10)13(17)18;1-2/h2-6,16H,7-8H2,1H3,(H,17,18);
InChIKeyJJPLCRPYXDTPOJ-UHFFFAOYSA-N
XLogP3.20
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.07
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]benzoic acid
CID 11808941
(3-ethyl-2-methylimidazol-4-yl)methanol
CID 117193179
4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid
CID 82512646
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476
4-[(1-methylpyrido[3,4-b]indol-9-yl)methyl]benzoic acid
CID 143936876
1-[(3-benzyl-2-methylimidazol-4-yl)methyl]-4-methylpiperazine
CID 18685205
1-[3-[(4-bromophenyl)methyl]-2-methylimidazol-4-yl]-N-methylmethanamine
CID 65172660
4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 55163403
4-[[7-(hydroxymethyl)pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 91328246
ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18589604
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine?
The IUPAC name of 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine (CID 158935593) is 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine.
What is the SMILES notation for 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine?
The canonical SMILES for 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine is Cc1ncc(CO)n1Cc1ccc(C(=O)O)cc1.II.
What is the InChIKey of 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine?
The InChIKey is JJPLCRPYXDTPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.I2/c1-9-14-6-12(8-16)15(9)7-10-2-4-11(5-3-10)13(17)18;1-2/h2-6,16H,7-8H2,1H3,(H,17,18);.
What are the key properties of 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine?
4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine has a molecular weight of 500.07 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]benzoic acid;molecular iodine is sourced from PubChem (CID 158935593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).