6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione

C12H6BrN3O4 — CID 15066339

IUPAC6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Br)c3ccc([N+](=O)[O-])cc3c2[nH]c1=O
InChIInChI=1S/C12H6BrN3O4/c13-8-4-9-10(15-12(18)11(17)14-9)7-3-5(16(19)20)1-2-6(7)8/h1-4H,(H,14,17)(H,15,18)
InChIKeyCBBDRGOSQDTZTH-UHFFFAOYSA-N
MW336.10 g/mol
LogP2.04
Rot. Bonds1

About 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione

6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione (PubChem CID 15066339) has the molecular formula C12H6BrN3O4 and a molecular weight of 336.10 g/mol. Its IUPAC name is 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
PubChem CID15066339
Molecular FormulaC12H6BrN3O4
Molecular Weight336.10 g/mol
Exact Mass334.95
IUPAC Name6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Br)c3ccc([N+](=O)[O-])cc3c2[nH]c1=O
InChIInChI=1S/C12H6BrN3O4/c13-8-4-9-10(15-12(18)11(17)14-9)7-3-5(16(19)20)1-2-6(7)8/h1-4H,(H,14,17)(H,15,18)
InChIKeyCBBDRGOSQDTZTH-UHFFFAOYSA-N
XLogP2.04
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.10
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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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Related Compounds

6-bromo-10-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066340
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124
7-nitro-1H-quinazoline-2,4-dione
CID 3398113
3-bromo-6-nitro-1H-indole
CID 14707934
3-bromo-6-nitro-4-phenyl-1H-quinolin-2-one
CID 141227900
4-hydroxy-3,6-dinitro-1H-quinolin-2-one
CID 54696471
1-bromo-2-(dibromomethyl)-4-nitrobenzene
CID 56647182
3-bromo-6-nitro-1H-cinnolin-4-one
CID 20505029
4-(5-bromo-2-hydroxyphenyl)-3-hydroxy-6-nitro-1H-quinolin-2-one
CID 54034148
1-amino-9-nitro-4H-benzo[f]quinoxaline-2,3-dione
CID 19074506
2-methyl-7-nitro-1H-quinolin-4-one
CID 10703350

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione?
The IUPAC name of 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione (CID 15066339) is 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione.
What is the SMILES notation for 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione?
The canonical SMILES for 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione is O=c1[nH]c2cc(Br)c3ccc([N+](=O)[O-])cc3c2[nH]c1=O.
What is the InChIKey of 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione?
The InChIKey is CBBDRGOSQDTZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrN3O4/c13-8-4-9-10(15-12(18)11(17)14-9)7-3-5(16(19)20)1-2-6(7)8/h1-4H,(H,14,17)(H,15,18).
What are the key properties of 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione?
6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione has a molecular weight of 336.10 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione is sourced from PubChem (CID 15066339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).