6-hydroxy-5-nitro-3H-quinazolin-4-one

C8H5N3O4 — CID 166169079

IUPAC6-hydroxy-5-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(O)c([N+](=O)[O-])c12
InChIInChI=1S/C8H5N3O4/c12-5-2-1-4-6(7(5)11(14)15)8(13)10-3-9-4/h1-3,12H,(H,9,10,13)
InChIKeyQPIJVBKSOZNEEI-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.54
Rot. Bonds1

About 6-hydroxy-5-nitro-3H-quinazolin-4-one

6-hydroxy-5-nitro-3H-quinazolin-4-one (PubChem CID 166169079) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 6-hydroxy-5-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-nitro-3H-quinazolin-4-one
PubChem CID166169079
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name6-hydroxy-5-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(O)c([N+](=O)[O-])c12
InChIInChI=1S/C8H5N3O4/c12-5-2-1-4-6(7(5)11(14)15)8(13)10-3-9-4/h1-3,12H,(H,9,10,13)
InChIKeyQPIJVBKSOZNEEI-UHFFFAOYSA-N
XLogP0.54
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-hydroxy-5-nitro-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-nitro-3H-quinazolin-4-one?
The IUPAC name of 6-hydroxy-5-nitro-3H-quinazolin-4-one (CID 166169079) is 6-hydroxy-5-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 6-hydroxy-5-nitro-3H-quinazolin-4-one?
The canonical SMILES for 6-hydroxy-5-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2ccc(O)c([N+](=O)[O-])c12.
What is the InChIKey of 6-hydroxy-5-nitro-3H-quinazolin-4-one?
The InChIKey is QPIJVBKSOZNEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-5-2-1-4-6(7(5)11(14)15)8(13)10-3-9-4/h1-3,12H,(H,9,10,13).
What are the key properties of 6-hydroxy-5-nitro-3H-quinazolin-4-one?
6-hydroxy-5-nitro-3H-quinazolin-4-one has a molecular weight of 207.15 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 166169079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).