3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one

C12H7N5O5 — CID 135838116

IUPAC3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3c2c(=O)[nH]1
InChIInChI=1S/C12H7N5O5/c13-12-14-7-2-1-5-3-6(16(19)20)4-8(17(21)22)9(5)10(7)11(18)15-12/h1-4H,(H3,13,14,15,18)
InChIKeyFCBADSYZJSJWGB-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.47
Rot. Bonds2

About 3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one

3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838116) has the molecular formula C12H7N5O5 and a molecular weight of 301.22 g/mol. Its IUPAC name is 3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one
PubChem CID135838116
Molecular FormulaC12H7N5O5
Molecular Weight301.22 g/mol
Exact Mass301.04
IUPAC Name3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3c2c(=O)[nH]1
InChIInChI=1S/C12H7N5O5/c13-12-14-7-2-1-5-3-6(16(19)20)4-8(17(21)22)9(5)10(7)11(18)15-12/h1-4H,(H3,13,14,15,18)
InChIKeyFCBADSYZJSJWGB-UHFFFAOYSA-N
XLogP1.47
TPSA158.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-8,10-dinitro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one (CID 135838116) is 3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3c2c(=O)[nH]1.
What is the InChIKey of 3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one?
The InChIKey is FCBADSYZJSJWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O5/c13-12-14-7-2-1-5-3-6(16(19)20)4-8(17(21)22)9(5)10(7)11(18)15-12/h1-4H,(H3,13,14,15,18).
What are the key properties of 3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one?
3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one has a molecular weight of 301.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).