[2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid

C12H14N2O7 — CID 174953527

IUPAC[2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.OCc1cnc(CO)[nH]1
InChIInChI=1S/C7H6O5.C5H8N2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-2-4-1-6-5(3-9)7-4/h1-2,8-10H,(H,11,12);1,8-9H,2-3H2,(H,6,7)
InChIKeyGMMDLMUKXPNQMD-UHFFFAOYSA-N
MW298.25 g/mol
LogP-0.10
Rot. Bonds3

About [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid

[2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid (PubChem CID 174953527) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name[2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid
PubChem CID174953527
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name[2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.OCc1cnc(CO)[nH]1
InChIInChI=1S/C7H6O5.C5H8N2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-2-4-1-6-5(3-9)7-4/h1-2,8-10H,(H,11,12);1,8-9H,2-3H2,(H,6,7)
InChIKeyGMMDLMUKXPNQMD-UHFFFAOYSA-N
XLogP-0.10
TPSA167.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid?
The IUPAC name of [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid (CID 174953527) is [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O)c1.OCc1cnc(CO)[nH]1.
What is the InChIKey of [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid?
The InChIKey is GMMDLMUKXPNQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.C5H8N2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;8-2-4-1-6-5(3-9)7-4/h1-2,8-10H,(H,11,12);1,8-9H,2-3H2,(H,6,7).
What are the key properties of [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid?
[2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid has a molecular weight of 298.25 g/mol, XLogP of -0.10, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-1H-imidazol-5-yl]methanol;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 174953527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).