3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one

C12H9Cl2N3O — CID 135838138

IUPAC3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1cc(Cl)c(Cl)cc1CC2
InChIInChI=1S/C12H9Cl2N3O/c13-7-3-5-1-2-9-10(6(5)4-8(7)14)11(18)17-12(15)16-9/h3-4H,1-2H2,(H3,15,16,17,18)
InChIKeyZYRMHZFAQSGJFM-UHFFFAOYSA-N
MW282.13 g/mol
LogP2.42
Rot. Bonds

About 3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one

3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838138) has the molecular formula C12H9Cl2N3O and a molecular weight of 282.13 g/mol. Its IUPAC name is 3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID135838138
Molecular FormulaC12H9Cl2N3O
Molecular Weight282.13 g/mol
Exact Mass281.01
IUPAC Name3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1cc(Cl)c(Cl)cc1CC2
InChIInChI=1S/C12H9Cl2N3O/c13-7-3-5-1-2-9-10(6(5)4-8(7)14)11(18)17-12(15)16-9/h3-4H,1-2H2,(H3,15,16,17,18)
InChIKeyZYRMHZFAQSGJFM-UHFFFAOYSA-N
XLogP2.42
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 135838138) is 3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Nc1nc2c(c(=O)[nH]1)-c1cc(Cl)c(Cl)cc1CC2.
What is the InChIKey of 3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is ZYRMHZFAQSGJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O/c13-7-3-5-1-2-9-10(6(5)4-8(7)14)11(18)17-12(15)16-9/h3-4H,1-2H2,(H3,15,16,17,18).
What are the key properties of 3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
3-amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinazolin-1-one has a molecular weight of 282.13 g/mol, XLogP of 2.42, 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-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).