6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide

C12H6N4O6S+2 — CID 146015354

IUPAC6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide
SMILESNS(=O)(=O)C1=[C+]C=[C+]c2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c21
InChIInChI=1S/C12H4N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1,4H,(H2-2,13,14,15,17,18,21,22)/p+2
InChIKeyQVVKYPTUYHAFCW-UHFFFAOYSA-P
MW334.27 g/mol
LogP-0.72
Rot. Bonds2

About 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide

6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide (PubChem CID 146015354) has the molecular formula C12H6N4O6S+2 and a molecular weight of 334.27 g/mol. Its IUPAC name is 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide.

Molecular Properties

Compound Name6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide
PubChem CID146015354
Molecular FormulaC12H6N4O6S+2
Molecular Weight334.27 g/mol
Exact Mass334.00
IUPAC Name6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide
SMILESNS(=O)(=O)C1=[C+]C=[C+]c2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c21
InChIInChI=1S/C12H4N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1,4H,(H2-2,13,14,15,17,18,21,22)/p+2
InChIKeyQVVKYPTUYHAFCW-UHFFFAOYSA-P
XLogP-0.72
TPSA169.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide with MolForge

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Related Compounds

(6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxalin-7-yl) sulfamate
CID 91140038
6-fluoro-5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
CID 21189952
6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile
CID 21189950
6-bromo-10-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066340
6,7-dinitro-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
CID 10848460
6-nitro-2,3-dioxo-1,4-dihydrobenzo[f]quinoxaline-7-sulfinic acid
CID 59364519
3-(difluoromethyl)-5-nitro-6-oxo-1H-pyridine-2-sulfonamide
CID 133102990
6-bromo-9-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066339
2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid
CID 10268050
6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
CID 19696268
2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 10426257
6-methyl-5-(1-methylpyrrolidin-2-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 23386082

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide?
The IUPAC name of 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide (CID 146015354) is 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide.
What is the SMILES notation for 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide?
The canonical SMILES for 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide is NS(=O)(=O)C1=[C+]C=[C+]c2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c21.
What is the InChIKey of 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide?
The InChIKey is QVVKYPTUYHAFCW-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H4N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1,4H,(H2-2,13,14,15,17,18,21,22)/p+2.
What are the key properties of 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide?
6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide has a molecular weight of 334.27 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2,3-dioxo-1,4,8,10-tetrahydrobenzo[f]quinoxaline-8,10-diylium-7-sulfonamide is sourced from PubChem (CID 146015354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).