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

C8H5N3O3 — CID 135742246

IUPAC5-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C8H5N3O3/c12-8-7-5(9-4-10-8)2-1-3-6(7)11(13)14/h1-4H,(H,9,10,12)
InChIKeyAGOKBMXSQJZEKF-UHFFFAOYSA-N
MW191.15 g/mol
LogP0.83
Rot. Bonds1

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

5-nitro-3H-quinazolin-4-one (PubChem CID 135742246) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 5-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-nitro-3H-quinazolin-4-one
PubChem CID135742246
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name5-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C8H5N3O3/c12-8-7-5(9-4-10-8)2-1-3-6(7)11(13)14/h1-4H,(H,9,10,12)
InChIKeyAGOKBMXSQJZEKF-UHFFFAOYSA-N
XLogP0.83
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-nitro-3H-quinazolin-4-one?
The IUPAC name of 5-nitro-3H-quinazolin-4-one (CID 135742246) is 5-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 5-nitro-3H-quinazolin-4-one?
The canonical SMILES for 5-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cccc([N+](=O)[O-])c12.
What is the InChIKey of 5-nitro-3H-quinazolin-4-one?
The InChIKey is AGOKBMXSQJZEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c12-8-7-5(9-4-10-8)2-1-3-6(7)11(13)14/h1-4H,(H,9,10,12).
What are the key properties of 5-nitro-3H-quinazolin-4-one?
5-nitro-3H-quinazolin-4-one has a molecular weight of 191.15 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135742246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).