8-bromo-6-nitro-3H-quinazolin-4-one

C8H4BrN3O3 — CID 137247524

IUPAC8-bromo-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c(Br)cc([N+](=O)[O-])cc12
InChIInChI=1S/C8H4BrN3O3/c9-6-2-4(12(14)15)1-5-7(6)10-3-11-8(5)13/h1-3H,(H,10,11,13)
InChIKeySKMVTNVQKPOKNY-UHFFFAOYSA-N
MW270.04 g/mol
LogP1.59
Rot. Bonds1

About 8-bromo-6-nitro-3H-quinazolin-4-one

8-bromo-6-nitro-3H-quinazolin-4-one (PubChem CID 137247524) has the molecular formula C8H4BrN3O3 and a molecular weight of 270.04 g/mol. Its IUPAC name is 8-bromo-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-6-nitro-3H-quinazolin-4-one
PubChem CID137247524
Molecular FormulaC8H4BrN3O3
Molecular Weight270.04 g/mol
Exact Mass268.94
IUPAC Name8-bromo-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c(Br)cc([N+](=O)[O-])cc12
InChIInChI=1S/C8H4BrN3O3/c9-6-2-4(12(14)15)1-5-7(6)10-3-11-8(5)13/h1-3H,(H,10,11,13)
InChIKeySKMVTNVQKPOKNY-UHFFFAOYSA-N
XLogP1.59
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.04
LogP ≤ 51.59
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'}

Analyze 8-bromo-6-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 8-bromo-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 8-bromo-6-nitro-3H-quinazolin-4-one (CID 137247524) is 8-bromo-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 8-bromo-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 8-bromo-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2c(Br)cc([N+](=O)[O-])cc12.
What is the InChIKey of 8-bromo-6-nitro-3H-quinazolin-4-one?
The InChIKey is SKMVTNVQKPOKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3O3/c9-6-2-4(12(14)15)1-5-7(6)10-3-11-8(5)13/h1-3H,(H,10,11,13).
What are the key properties of 8-bromo-6-nitro-3H-quinazolin-4-one?
8-bromo-6-nitro-3H-quinazolin-4-one has a molecular weight of 270.04 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137247524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).