potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide

C33H29IKN7O14S2-2 — CID 158445740

IUPACpotassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide
SMILESCCOC(=O)c1nc2ccc(CS(=O)[O-])cc2[nH]c1=O.CCOC(=O)c1nc2ccc(I)cc2[nH]c1=O.O=C(O)c1nc2ccc(CS(=O)[O-])cc2[nH]c1=O.[K+].[NH-]O
InChIInChI=1S/C12H12N2O5S.C11H9IN2O3.C10H8N2O5S.K.H2NO/c1-2-19-12(16)10-11(15)14-9-5-7(6-20(17)18)3-4-8(9)13-10;1-2-17-11(16)9-10(15)14-8-5-6(12)3-4-7(8)13-9;13-9-8(10(14)15)11-6-2-1-5(4-18(16)17)3-7(6)12-9;;1-2/h3-5H,2,6H2,1H3,(H,14,15)(H,17,18);3-5H,2H2,1H3,(H,14,15);1-3H,4H2,(H,12,13)(H,14,15)(H,16,17);;1-2H/q;;;+1;-1/p-2
InChIKeyGJKOJUGORQLQLW-UHFFFAOYSA-L
MW977.77 g/mol
LogP-0.38
Rot. Bonds9

About potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide

potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide (PubChem CID 158445740) has the molecular formula C33H29IKN7O14S2-2 and a molecular weight of 977.77 g/mol. Its IUPAC name is potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide.

Molecular Properties

Compound Namepotassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide
PubChem CID158445740
Molecular FormulaC33H29IKN7O14S2-2
Molecular Weight977.77 g/mol
Exact Mass976.99
IUPAC Namepotassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide
SMILESCCOC(=O)c1nc2ccc(CS(=O)[O-])cc2[nH]c1=O.CCOC(=O)c1nc2ccc(I)cc2[nH]c1=O.O=C(O)c1nc2ccc(CS(=O)[O-])cc2[nH]c1=O.[K+].[NH-]O
InChIInChI=1S/C12H12N2O5S.C11H9IN2O3.C10H8N2O5S.K.H2NO/c1-2-19-12(16)10-11(15)14-9-5-7(6-20(17)18)3-4-8(9)13-10;1-2-17-11(16)9-10(15)14-8-5-6(12)3-4-7(8)13-9;13-9-8(10(14)15)11-6-2-1-5(4-18(16)17)3-7(6)12-9;;1-2/h3-5H,2,6H2,1H3,(H,14,15)(H,17,18);3-5H,2H2,1H3,(H,14,15);1-3H,4H2,(H,12,13)(H,14,15)(H,16,17);;1-2H/q;;;+1;-1/p-2
InChIKeyGJKOJUGORQLQLW-UHFFFAOYSA-L
XLogP-0.38
TPSA351.44 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.77
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide?
The IUPAC name of potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide (CID 158445740) is potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide.
What is the SMILES notation for potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide?
The canonical SMILES for potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide is CCOC(=O)c1nc2ccc(CS(=O)[O-])cc2[nH]c1=O.CCOC(=O)c1nc2ccc(I)cc2[nH]c1=O.O=C(O)c1nc2ccc(CS(=O)[O-])cc2[nH]c1=O.[K+].[NH-]O.
What is the InChIKey of potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide?
The InChIKey is GJKOJUGORQLQLW-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H12N2O5S.C11H9IN2O3.C10H8N2O5S.K.H2NO/c1-2-19-12(16)10-11(15)14-9-5-7(6-20(17)18)3-4-8(9)13-10;1-2-17-11(16)9-10(15)14-8-5-6(12)3-4-7(8)13-9;13-9-8(10(14)15)11-6-2-1-5(4-18(16)17)3-7(6)12-9;;1-2/h3-5H,2,6H2,1H3,(H,14,15)(H,17,18);3-5H,2H2,1H3,(H,14,15);1-3H,4H2,(H,12,13)(H,14,15)(H,16,17);;1-2H/q;;;+1;-1/p-2.
What are the key properties of potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide?
potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide has a molecular weight of 977.77 g/mol, XLogP of -0.38, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(2-carboxy-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;(2-ethoxycarbonyl-3-oxo-4H-quinoxalin-6-yl)methanesulfinate;ethyl 6-iodo-3-oxo-4H-quinoxaline-2-carboxylate;hydroxyazanide is sourced from PubChem (CID 158445740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).