6-nitro-6H-quinazolin-4-one

C8H5N3O3 — CID 71303991

IUPAC6-nitro-6H-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC([N+](=O)[O-])C=C12
InChIInChI=1S/C8H5N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-5H
InChIKeyCRDQNNJBYYLKGY-UHFFFAOYSA-N
MW191.15 g/mol
LogP0.14
Rot. Bonds1

About 6-nitro-6H-quinazolin-4-one

6-nitro-6H-quinazolin-4-one (PubChem CID 71303991) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 6-nitro-6H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-6H-quinazolin-4-one
PubChem CID71303991
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name6-nitro-6H-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC([N+](=O)[O-])C=C12
InChIInChI=1S/C8H5N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-5H
InChIKeyCRDQNNJBYYLKGY-UHFFFAOYSA-N
XLogP0.14
TPSA84.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 50.14
H-Bond Donors ≤ 50
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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Related Compounds

7-fluoro-8-nitro-8H-quinazolin-4-one
CID 85280065
6H-quinazolin-4-one
CID 165178648
3-oxido-6H-quinazolin-3-ium-4-one
CID 21530174
6-nitro-2-propyl-6H-quinazolin-4-one
CID 73189658
2-amino-6-nitro-6H-quinazolin-4-one
CID 76845153
6-nitro-6H-quinolin-2-one
CID 76845642
2-methyl-6-nitro-6H-quinazolin-4-one
CID 78175589
7-nitro-7H-isoquinolin-1-one
CID 168499142
2-amino-5-chloro-6-nitro-6H-quinazolin-4-one
CID 178186219

Frequently Asked Questions

What is the IUPAC name of 6-nitro-6H-quinazolin-4-one?
The IUPAC name of 6-nitro-6H-quinazolin-4-one (CID 71303991) is 6-nitro-6H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-6H-quinazolin-4-one?
The canonical SMILES for 6-nitro-6H-quinazolin-4-one is O=C1N=CN=C2C=CC([N+](=O)[O-])C=C12.
What is the InChIKey of 6-nitro-6H-quinazolin-4-one?
The InChIKey is CRDQNNJBYYLKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-5H.
What are the key properties of 6-nitro-6H-quinazolin-4-one?
6-nitro-6H-quinazolin-4-one has a molecular weight of 191.15 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-6H-quinazolin-4-one is sourced from PubChem (CID 71303991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).