3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one

C12H7BrN4O3 — CID 135838168

IUPAC3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc(Br)c([N+](=O)[O-])cc3c2c(=O)[nH]1
InChIInChI=1S/C12H7BrN4O3/c13-7-3-5-1-2-8-10(11(18)16-12(14)15-8)6(5)4-9(7)17(19)20/h1-4H,(H3,14,15,16,18)
InChIKeyNRIRWLRWSGDYBN-UHFFFAOYSA-N
MW335.12 g/mol
LogP2.33
Rot. Bonds1

About 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one

3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838168) has the molecular formula C12H7BrN4O3 and a molecular weight of 335.12 g/mol. Its IUPAC name is 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one
PubChem CID135838168
Molecular FormulaC12H7BrN4O3
Molecular Weight335.12 g/mol
Exact Mass333.97
IUPAC Name3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc(Br)c([N+](=O)[O-])cc3c2c(=O)[nH]1
InChIInChI=1S/C12H7BrN4O3/c13-7-3-5-1-2-8-10(11(18)16-12(14)15-8)6(5)4-9(7)17(19)20/h1-4H,(H3,14,15,16,18)
InChIKeyNRIRWLRWSGDYBN-UHFFFAOYSA-N
XLogP2.33
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one (CID 135838168) is 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3cc(Br)c([N+](=O)[O-])cc3c2c(=O)[nH]1.
What is the InChIKey of 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one?
The InChIKey is NRIRWLRWSGDYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O3/c13-7-3-5-1-2-8-10(11(18)16-12(14)15-8)6(5)4-9(7)17(19)20/h1-4H,(H3,14,15,16,18).
What are the key properties of 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one?
3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one has a molecular weight of 335.12 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-bromo-9-nitro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).