3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one

C12H7FN4O3 — CID 135838225

IUPAC3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc(F)cc([N+](=O)[O-])c3c2c(=O)[nH]1
InChIInChI=1S/C12H7FN4O3/c13-6-3-5-1-2-7-10(11(18)16-12(14)15-7)9(5)8(4-6)17(19)20/h1-4H,(H3,14,15,16,18)
InChIKeyHSJJRFUIZALZAY-UHFFFAOYSA-N
MW274.21 g/mol
LogP1.71
Rot. Bonds1

About 3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one

3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838225) has the molecular formula C12H7FN4O3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one
PubChem CID135838225
Molecular FormulaC12H7FN4O3
Molecular Weight274.21 g/mol
Exact Mass274.05
IUPAC Name3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc(F)cc([N+](=O)[O-])c3c2c(=O)[nH]1
InChIInChI=1S/C12H7FN4O3/c13-6-3-5-1-2-7-10(11(18)16-12(14)15-7)9(5)8(4-6)17(19)20/h1-4H,(H3,14,15,16,18)
InChIKeyHSJJRFUIZALZAY-UHFFFAOYSA-N
XLogP1.71
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 51.71
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-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one (CID 135838225) is 3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3cc(F)cc([N+](=O)[O-])c3c2c(=O)[nH]1.
What is the InChIKey of 3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one?
The InChIKey is HSJJRFUIZALZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4O3/c13-6-3-5-1-2-7-10(11(18)16-12(14)15-7)9(5)8(4-6)17(19)20/h1-4H,(H3,14,15,16,18).
What are the key properties of 3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one?
3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one has a molecular weight of 274.21 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).