1H-imidazole;3,4,5-trihydroxybenzoic acid

C10H10N2O5 — CID 175412202

IUPAC1H-imidazole;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.c1c[nH]cn1
InChIInChI=1S/C7H6O5.C3H4N2/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-2-5-3-4-1/h1-2,8-10H,(H,11,12);1-3H,(H,4,5)
InChIKeyAVYYVYPSTRDALV-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.91
Rot. Bonds1

About 1H-imidazole;3,4,5-trihydroxybenzoic acid

1H-imidazole;3,4,5-trihydroxybenzoic acid (PubChem CID 175412202) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 1H-imidazole;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name1H-imidazole;3,4,5-trihydroxybenzoic acid
PubChem CID175412202
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name1H-imidazole;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.c1c[nH]cn1
InChIInChI=1S/C7H6O5.C3H4N2/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-2-5-3-4-1/h1-2,8-10H,(H,11,12);1-3H,(H,4,5)
InChIKeyAVYYVYPSTRDALV-UHFFFAOYSA-N
XLogP0.91
TPSA126.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 1H-imidazole;3,4,5-trihydroxybenzoic acid?
The IUPAC name of 1H-imidazole;3,4,5-trihydroxybenzoic acid (CID 175412202) is 1H-imidazole;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for 1H-imidazole;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for 1H-imidazole;3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O)c1.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;3,4,5-trihydroxybenzoic acid?
The InChIKey is AVYYVYPSTRDALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.C3H4N2/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-2-5-3-4-1/h1-2,8-10H,(H,11,12);1-3H,(H,4,5).
What are the key properties of 1H-imidazole;3,4,5-trihydroxybenzoic acid?
1H-imidazole;3,4,5-trihydroxybenzoic acid has a molecular weight of 238.20 g/mol, XLogP of 0.91, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 175412202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).