6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid

C12H7N3O6S — CID 59364519

IUPAC6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid
SMILESO=c1[nH]c2cc([N+](=O)[O-])c3c(S(=O)O)cccc3c2[nH]c1=O
InChIInChI=1S/C12H7N3O6S/c16-11-12(17)14-10-5-2-1-3-8(22(20)21)9(5)7(15(18)19)4-6(10)13-11/h1-4H,(H,13,16)(H,14,17)(H,20,21)
InChIKeyZHKHVCOJZIDMRY-UHFFFAOYSA-N
MW321.27 g/mol
LogP0.86
Rot. Bonds2

About 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid

6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid (PubChem CID 59364519) has the molecular formula C12H7N3O6S and a molecular weight of 321.27 g/mol. Its IUPAC name is 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid.

Molecular Properties

Compound Name6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid
PubChem CID59364519
Molecular FormulaC12H7N3O6S
Molecular Weight321.27 g/mol
Exact Mass321.01
IUPAC Name6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid
SMILESO=c1[nH]c2cc([N+](=O)[O-])c3c(S(=O)O)cccc3c2[nH]c1=O
InChIInChI=1S/C12H7N3O6S/c16-11-12(17)14-10-5-2-1-3-8(22(20)21)9(5)7(15(18)19)4-6(10)13-11/h1-4H,(H,13,16)(H,14,17)(H,20,21)
InChIKeyZHKHVCOJZIDMRY-UHFFFAOYSA-N
XLogP0.86
TPSA146.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate
CID 91140038
6-bromo-10-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066340
6-nitro-7-(4-phenylnaphthalen-1-yl)sulfinyl-1,4-dihydroquinoxaline-2,3-dione
CID 139755988
6-fluoro-5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
CID 21189952
potassium;hydride;2-nitrobenzenesulfinic acid
CID 173256156
sodium;hydride;2-nitrobenzenesulfinic acid
CID 132648001
6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066339
6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile
CID 21189950
4-hydroxy-8-nitro-1H-quinoxaline-2,3-dione
CID 14002040
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
1-iodo-2,4,5-trinitronaphthalene
CID 71371796
1,5,9-trinitrotriphenylene
CID 86227277

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid?
The IUPAC name of 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid (CID 59364519) is 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid.
What is the SMILES notation for 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid?
The canonical SMILES for 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid is O=c1[nH]c2cc([N+](=O)[O-])c3c(S(=O)O)cccc3c2[nH]c1=O.
What is the InChIKey of 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid?
The InChIKey is ZHKHVCOJZIDMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O6S/c16-11-12(17)14-10-5-2-1-3-8(22(20)21)9(5)7(15(18)19)4-6(10)13-11/h1-4H,(H,13,16)(H,14,17)(H,20,21).
What are the key properties of 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid?
6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid has a molecular weight of 321.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid is sourced from PubChem (CID 59364519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).