3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one

C12H7Cl2N3O — CID 135838130

IUPAC3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc(Cl)c(Cl)cc3c2c(=O)[nH]1
InChIInChI=1S/C12H7Cl2N3O/c13-7-3-5-1-2-9-10(6(5)4-8(7)14)11(18)17-12(15)16-9/h1-4H,(H3,15,16,17,18)
InChIKeyZUTQVTRUOBZVPW-UHFFFAOYSA-N
MW280.11 g/mol
LogP2.97
Rot. Bonds

About 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one

3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838130) has the molecular formula C12H7Cl2N3O and a molecular weight of 280.11 g/mol. Its IUPAC name is 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one
PubChem CID135838130
Molecular FormulaC12H7Cl2N3O
Molecular Weight280.11 g/mol
Exact Mass279.00
IUPAC Name3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc(Cl)c(Cl)cc3c2c(=O)[nH]1
InChIInChI=1S/C12H7Cl2N3O/c13-7-3-5-1-2-9-10(6(5)4-8(7)14)11(18)17-12(15)16-9/h1-4H,(H3,15,16,17,18)
InChIKeyZUTQVTRUOBZVPW-UHFFFAOYSA-N
XLogP2.97
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one (CID 135838130) is 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3cc(Cl)c(Cl)cc3c2c(=O)[nH]1.
What is the InChIKey of 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one?
The InChIKey is ZUTQVTRUOBZVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O/c13-7-3-5-1-2-9-10(6(5)4-8(7)14)11(18)17-12(15)16-9/h1-4H,(H3,15,16,17,18).
What are the key properties of 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one?
3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one has a molecular weight of 280.11 g/mol, XLogP of 2.97, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8,9-dichloro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).