N,3,4-trihydroxybenzamide

C7H7NO4 — CID 3045

IUPACN,3,4-trihydroxybenzamide
SMILESO=C(NO)c1ccc(O)c(O)c1
InChIInChI=1S/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)
InChIKeyQJMCKEPOKRERLN-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.22
Rot. Bonds1

About N,3,4-trihydroxybenzamide

N,3,4-trihydroxybenzamide (PubChem CID 3045) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is N,3,4-trihydroxybenzamide.

Molecular Properties

Compound NameN,3,4-trihydroxybenzamide
PubChem CID3045
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC NameN,3,4-trihydroxybenzamide
SMILESO=C(NO)c1ccc(O)c(O)c1
InChIInChI=1S/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)
InChIKeyQJMCKEPOKRERLN-UHFFFAOYSA-N
XLogP0.22
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,3,4-trihydroxybenzamide?
The IUPAC name of N,3,4-trihydroxybenzamide (CID 3045) is N,3,4-trihydroxybenzamide.
What is the SMILES notation for N,3,4-trihydroxybenzamide?
The canonical SMILES for N,3,4-trihydroxybenzamide is O=C(NO)c1ccc(O)c(O)c1.
What is the InChIKey of N,3,4-trihydroxybenzamide?
The InChIKey is QJMCKEPOKRERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11).
What are the key properties of N,3,4-trihydroxybenzamide?
N,3,4-trihydroxybenzamide has a molecular weight of 169.14 g/mol, XLogP of 0.22, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,4-trihydroxybenzamide is sourced from PubChem (CID 3045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).