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

C12H9BrN4O3 — CID 135838231

IUPAC3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1cc(Br)c([N+](=O)[O-])cc1CC2
InChIInChI=1S/C12H9BrN4O3/c13-7-4-6-5(3-9(7)17(19)20)1-2-8-10(6)11(18)16-12(14)15-8/h3-4H,1-2H2,(H3,14,15,16,18)
InChIKeyWGYWYOIKAMRHCT-UHFFFAOYSA-N
MW337.13 g/mol
LogP1.79
Rot. Bonds1

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

3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838231) has the molecular formula C12H9BrN4O3 and a molecular weight of 337.13 g/mol. Its IUPAC name is 3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID135838231
Molecular FormulaC12H9BrN4O3
Molecular Weight337.13 g/mol
Exact Mass335.99
IUPAC Name3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1cc(Br)c([N+](=O)[O-])cc1CC2
InChIInChI=1S/C12H9BrN4O3/c13-7-4-6-5(3-9(7)17(19)20)1-2-8-10(6)11(18)16-12(14)15-8/h3-4H,1-2H2,(H3,14,15,16,18)
InChIKeyWGYWYOIKAMRHCT-UHFFFAOYSA-N
XLogP1.79
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 51.79
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'}

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Related Compounds

3-amino-9-bromo-10-nitrobenzo[f]quinazolin-1(2H)-one
CID 135838102
3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838135
3-amino-9-bromo-8-nitro-2H-benzo[f]quinazolin-1-one
CID 135838245
3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838128
3-amino-8-bromo-7-nitro-2H-benzo[f]quinazolin-1-one
CID 135838137
3-amino-8-bromo-9-nitrobenzo[f]quinazolin-1(2H)-one
CID 135838168
4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927112
N-(8-Bromo-1,2,5,6-tetrahydro-9-nitro-1-oxobenzo[f]quinazolin-3-yl)pivalamide
CID 135838149
N-(9-bromo-1,2-dihydro-10-nitro-1-oxobenzo[f]quinazolin-3-yl)pivalamide
CID 135838163
N-(8-Bromo-1,2-dihydro-9-nitro-1-oxobenzo[f]quinazolin-3-yl)pivalamide
CID 135838164
3-amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one;3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 158308713

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 135838231) is 3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Nc1nc2c(c(=O)[nH]1)-c1cc(Br)c([N+](=O)[O-])cc1CC2.
What is the InChIKey of 3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is WGYWYOIKAMRHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3/c13-7-4-6-5(3-9(7)17(19)20)1-2-8-10(6)11(18)16-12(14)15-8/h3-4H,1-2H2,(H3,14,15,16,18).
What are the key properties of 3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one has a molecular weight of 337.13 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).