6,7-dinitroquinoline-2,3-dione

C9H3N3O6 — CID 54254601

IUPAC6,7-dinitroquinoline-2,3-dione
SMILESO=C1C=c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2=NC1=O
InChIInChI=1S/C9H3N3O6/c13-8-2-4-1-6(11(15)16)7(12(17)18)3-5(4)10-9(8)14/h1-3H
InChIKeyQZCSYQQUUVEFLV-UHFFFAOYSA-N
MW249.14 g/mol
LogP-0.99
Rot. Bonds2

About 6,7-dinitroquinoline-2,3-dione

6,7-dinitroquinoline-2,3-dione (PubChem CID 54254601) has the molecular formula C9H3N3O6 and a molecular weight of 249.14 g/mol. Its IUPAC name is 6,7-dinitroquinoline-2,3-dione.

Molecular Properties

Compound Name6,7-dinitroquinoline-2,3-dione
PubChem CID54254601
Molecular FormulaC9H3N3O6
Molecular Weight249.14 g/mol
Exact Mass249.00
IUPAC Name6,7-dinitroquinoline-2,3-dione
SMILESO=C1C=c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2=NC1=O
InChIInChI=1S/C9H3N3O6/c13-8-2-4-1-6(11(15)16)7(12(17)18)3-5(4)10-9(8)14/h1-3H
InChIKeyQZCSYQQUUVEFLV-UHFFFAOYSA-N
XLogP-0.99
TPSA132.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

6-imidazol-1-yl-7-nitroquinoxaline-2,3-dione;hydrochloride
CID 78393024
6,7-dinitroquinoxaline
CID 2724608
disodium;6,7-dinitroquinoxaline-2,3-diolate
CID 172966637
1,4-dimethyl-2-nitrobenzene
CID 20849377
1-bromo-2,4,5-trinitrobenzene
CID 13333986
4-methyl-2-nitrophenolate
CID 6989903
azanide;1,2-dinitrobenzene;platinum
CID 158959684
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2,5-dimethyl-3-nitropyridine
CID 12626468
sodium 4-methyl-2-nitrophenolate
CID 12989561
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2,3-dinitrohexacene
CID 101108857

Frequently Asked Questions

What is the IUPAC name of 6,7-dinitroquinoline-2,3-dione?
The IUPAC name of 6,7-dinitroquinoline-2,3-dione (CID 54254601) is 6,7-dinitroquinoline-2,3-dione.
What is the SMILES notation for 6,7-dinitroquinoline-2,3-dione?
The canonical SMILES for 6,7-dinitroquinoline-2,3-dione is O=C1C=c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2=NC1=O.
What is the InChIKey of 6,7-dinitroquinoline-2,3-dione?
The InChIKey is QZCSYQQUUVEFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3N3O6/c13-8-2-4-1-6(11(15)16)7(12(17)18)3-5(4)10-9(8)14/h1-3H.
What are the key properties of 6,7-dinitroquinoline-2,3-dione?
6,7-dinitroquinoline-2,3-dione has a molecular weight of 249.14 g/mol, XLogP of -0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dinitroquinoline-2,3-dione is sourced from PubChem (CID 54254601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).