N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide

C9H7N5O7S — CID 54119002

IUPACN-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C9H7N5O7S/c1-22(20,21)12-8-9(15)11-5-3-7(14(18)19)6(13(16)17)2-4(5)10-8/h2-3H,1H3,(H,10,12)(H,11,15)
InChIKeyNMIBMQOKNOFGGN-UHFFFAOYSA-N
MW329.25 g/mol
LogP0.11
Rot. Bonds4

About N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide

N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide (PubChem CID 54119002) has the molecular formula C9H7N5O7S and a molecular weight of 329.25 g/mol. Its IUPAC name is N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide
PubChem CID54119002
Molecular FormulaC9H7N5O7S
Molecular Weight329.25 g/mol
Exact Mass329.01
IUPAC NameN-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C9H7N5O7S/c1-22(20,21)12-8-9(15)11-5-3-7(14(18)19)6(13(16)17)2-4(5)10-8/h2-3H,1H3,(H,10,12)(H,11,15)
InChIKeyNMIBMQOKNOFGGN-UHFFFAOYSA-N
XLogP0.11
TPSA178.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-7-chloro-6-nitro-1H-quinoxalin-2-one
CID 10752580
6,7-dinitro-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
CID 10848460
3-(methylamino)-6-nitro-1H-quinoxalin-2-one
CID 101049374
7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one
CID 101030038
2-chloro-5-methyl-6-nitro-1H-benzimidazole
CID 137189736
2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole
CID 154638956
4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium
CID 4123455
6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one
CID 135665333
3-(hydroxyamino)-6,7-dimethyl-1H-quinoxalin-2-one
CID 18526145
N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide
CID 60640719
ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369157
disodium;6,7-dinitroquinoxaline-2,3-diolate
CID 172966637

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide?
The IUPAC name of N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide (CID 54119002) is N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide.
What is the SMILES notation for N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide?
The canonical SMILES for N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide is CS(=O)(=O)Nc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide?
The InChIKey is NMIBMQOKNOFGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O7S/c1-22(20,21)12-8-9(15)11-5-3-7(14(18)19)6(13(16)17)2-4(5)10-8/h2-3H,1H3,(H,10,12)(H,11,15).
What are the key properties of N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide?
N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide has a molecular weight of 329.25 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide is sourced from PubChem (CID 54119002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).