6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one

C9H6BrN3O3 — CID 135894579

IUPAC6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one
SMILESCc1c(Br)cc2c(=O)[nH]cnc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6BrN3O3/c1-4-6(10)2-5-7(8(4)13(15)16)11-3-12-9(5)14/h2-3H,1H3,(H,11,12,14)
InChIKeyCJILNCRDZNSZDV-UHFFFAOYSA-N
MW284.07 g/mol
LogP1.90
Rot. Bonds1

About 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one

6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one (PubChem CID 135894579) has the molecular formula C9H6BrN3O3 and a molecular weight of 284.07 g/mol. Its IUPAC name is 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one
PubChem CID135894579
Molecular FormulaC9H6BrN3O3
Molecular Weight284.07 g/mol
Exact Mass282.96
IUPAC Name6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one
SMILESCc1c(Br)cc2c(=O)[nH]cnc2c1[N+](=O)[O-]
InChIInChI=1S/C9H6BrN3O3/c1-4-6(10)2-5-7(8(4)13(15)16)11-3-12-9(5)14/h2-3H,1H3,(H,11,12,14)
InChIKeyCJILNCRDZNSZDV-UHFFFAOYSA-N
XLogP1.90
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 51.90
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-8-nitro-3H-quinazolin-4-one
CID 137317043
8-bromo-6-methyl-3H-quinazolin-4-one
CID 135743687
6,7,8-trimethyl-3H-quinazolin-4-one
CID 137284029
6,8-dimethyl-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135783855
7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one
CID 176911778
6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid
CID 135480058
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 164904644
6-nitro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137302564
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one (CID 135894579) is 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one is Cc1c(Br)cc2c(=O)[nH]cnc2c1[N+](=O)[O-].
What is the InChIKey of 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one?
The InChIKey is CJILNCRDZNSZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O3/c1-4-6(10)2-5-7(8(4)13(15)16)11-3-12-9(5)14/h2-3H,1H3,(H,11,12,14).
What are the key properties of 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one?
6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one has a molecular weight of 284.07 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135894579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).