7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione

C8H3ClN4O6 — CID 10493484

IUPAC7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C8H3ClN4O6/c9-2-1-3-4(11-8(15)7(14)10-3)6(13(18)19)5(2)12(16)17/h1H,(H,10,14)(H,11,15)
InChIKeyOQANEQMVSIBRLD-UHFFFAOYSA-N
MW286.59 g/mol
LogP0.69
Rot. Bonds2

About 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione

7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10493484) has the molecular formula C8H3ClN4O6 and a molecular weight of 286.59 g/mol. Its IUPAC name is 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10493484
Molecular FormulaC8H3ClN4O6
Molecular Weight286.59 g/mol
Exact Mass285.97
IUPAC Name7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C8H3ClN4O6/c9-2-1-3-4(11-8(15)7(14)10-3)6(13(18)19)5(2)12(16)17/h1H,(H,10,14)(H,11,15)
InChIKeyOQANEQMVSIBRLD-UHFFFAOYSA-N
XLogP0.69
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.59
LogP ≤ 50.69
H-Bond Donors ≤ 52
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

Licostinel
CID 5486198
Dnqx
CID 3899541
6-Azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 11334126
5,7-Dinitro-1,4-dihydro-quinoxaline-2,3-dione
CID 16760018
6-Chloro-7-methyl-5-nitro-1,4-dihydro-quinoxaline-2,3-dione
CID 10106426
6-Chloro-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4264803
7-Chloro-6-fluoro-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 9992729
7-Bromo-6-chloro-5-nitro-1,4-dihydro-2,3-quinoxalinedione
CID 10471268
7-Chloro-6,8-difluoro-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10516683
6-Chloro-5-nitro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10542937
6-Chloro-7-nitro-quinoxaline-2,3-diol
CID 10610150
5-Amino-6,7-dichloro-1,4-dihydro-2,3-quinoxalinedione
CID 10800420

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione (CID 10493484) is 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c2[nH]c1=O.
What is the InChIKey of 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is OQANEQMVSIBRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN4O6/c9-2-1-3-4(11-8(15)7(14)10-3)6(13(18)19)5(2)12(16)17/h1H,(H,10,14)(H,11,15).
What are the key properties of 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione?
7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 286.59 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5,6-dinitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10493484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).