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

C12H8N4O3 — CID 135838210

IUPAC3-amino-10-nitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cccc([N+](=O)[O-])c3c2c(=O)[nH]1
InChIInChI=1S/C12H8N4O3/c13-12-14-7-5-4-6-2-1-3-8(16(18)19)9(6)10(7)11(17)15-12/h1-5H,(H3,13,14,15,17)
InChIKeyKQTGGFXRDJELJZ-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.57
Rot. Bonds1

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

3-amino-10-nitro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838210) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-amino-10-nitro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-10-nitro-2H-benzo[f]quinazolin-1-one
PubChem CID135838210
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name3-amino-10-nitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cccc([N+](=O)[O-])c3c2c(=O)[nH]1
InChIInChI=1S/C12H8N4O3/c13-12-14-7-5-4-6-2-1-3-8(16(18)19)9(6)10(7)11(17)15-12/h1-5H,(H3,13,14,15,17)
InChIKeyKQTGGFXRDJELJZ-UHFFFAOYSA-N
XLogP1.57
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.57
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-10-nitro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-10-nitro-2H-benzo[f]quinazolin-1-one (CID 135838210) is 3-amino-10-nitro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-10-nitro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-10-nitro-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3cccc([N+](=O)[O-])c3c2c(=O)[nH]1.
What is the InChIKey of 3-amino-10-nitro-2H-benzo[f]quinazolin-1-one?
The InChIKey is KQTGGFXRDJELJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c13-12-14-7-5-4-6-2-1-3-8(16(18)19)9(6)10(7)11(17)15-12/h1-5H,(H3,13,14,15,17).
What are the key properties of 3-amino-10-nitro-2H-benzo[f]quinazolin-1-one?
3-amino-10-nitro-2H-benzo[f]quinazolin-1-one has a molecular weight of 256.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-10-nitro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).