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

C8H4BrN3O3 — CID 137317043

IUPAC6-bromo-8-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c([N+](=O)[O-])cc(Br)cc12
InChIInChI=1S/C8H4BrN3O3/c9-4-1-5-7(6(2-4)12(14)15)10-3-11-8(5)13/h1-3H,(H,10,11,13)
InChIKeyKMWXAAYSGVHJFA-UHFFFAOYSA-N
MW270.04 g/mol
LogP1.59
Rot. Bonds1

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

6-bromo-8-nitro-3H-quinazolin-4-one (PubChem CID 137317043) has the molecular formula C8H4BrN3O3 and a molecular weight of 270.04 g/mol. Its IUPAC name is 6-bromo-8-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-8-nitro-3H-quinazolin-4-one
PubChem CID137317043
Molecular FormulaC8H4BrN3O3
Molecular Weight270.04 g/mol
Exact Mass268.94
IUPAC Name6-bromo-8-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2c([N+](=O)[O-])cc(Br)cc12
InChIInChI=1S/C8H4BrN3O3/c9-4-1-5-7(6(2-4)12(14)15)10-3-11-8(5)13/h1-3H,(H,10,11,13)
InChIKeyKMWXAAYSGVHJFA-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'}

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Related Compounds

8-bromo-6-nitro-3H-quinazolin-4-one
CID 137247524
6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one
CID 135894579
5-bromo-3-fluoro-7-nitro-2H-indazole
CID 171544924
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504
5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 165130537
6-hydroxy-7-nitro-3H-quinazolin-4-one
CID 135616189
7-[(4-bromophenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289198
8-bromo-6-methyl-3H-quinazolin-4-one
CID 135743687
4-bromo-5-fluoro-6-nitro-1H-benzimidazole
CID 162773242
6-methyl-4-nitro-1H-benzimidazole
CID 46707907
6-nitro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137302564

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-nitro-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-8-nitro-3H-quinazolin-4-one (CID 137317043) is 6-bromo-8-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-8-nitro-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-8-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2c([N+](=O)[O-])cc(Br)cc12.
What is the InChIKey of 6-bromo-8-nitro-3H-quinazolin-4-one?
The InChIKey is KMWXAAYSGVHJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3O3/c9-4-1-5-7(6(2-4)12(14)15)10-3-11-8(5)13/h1-3H,(H,10,11,13).
What are the key properties of 6-bromo-8-nitro-3H-quinazolin-4-one?
6-bromo-8-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 6-bromo-8-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137317043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).