3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate

C20H15N6O12-3 — CID 135720601

IUPAC3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate
SMILESCOC(=O)C(=O)C(C([O-])=C(O)Nc1ccc(N([O-])O)cc1[N+](=O)[O-])c1nc2ccc(=[N+]([O-])[O-])cc-2[nH]c1O
InChIInChI=1S/C20H16N6O12/c1-38-20(31)17(28)14(15-18(29)23-12-6-8(24(32)33)2-4-10(12)21-15)16(27)19(30)22-11-5-3-9(25(34)35)7-13(11)26(36)37/h2-7,14,34H,1H3,(H5-,21,22,23,27,28,29,30,31,32,33)/q-2/p-1
InChIKeyPISJZRYSJMWLSV-UHFFFAOYSA-M
MW531.37 g/mol
LogP-0.39
Rot. Bonds8

About 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate

3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate (PubChem CID 135720601) has the molecular formula C20H15N6O12-3 and a molecular weight of 531.37 g/mol. Its IUPAC name is 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate.

Molecular Properties

Compound Name3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate
PubChem CID135720601
Molecular FormulaC20H15N6O12-3
Molecular Weight531.37 g/mol
Exact Mass531.08
IUPAC Name3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate
SMILESCOC(=O)C(=O)C(C([O-])=C(O)Nc1ccc(N([O-])O)cc1[N+](=O)[O-])c1nc2ccc(=[N+]([O-])[O-])cc-2[nH]c1O
InChIInChI=1S/C20H16N6O12/c1-38-20(31)17(28)14(15-18(29)23-12-6-8(24(32)33)2-4-10(12)21-15)16(27)19(30)22-11-5-3-9(25(34)35)7-13(11)26(36)37/h2-7,14,34H,1H3,(H5-,21,22,23,27,28,29,30,31,32,33)/q-2/p-1
InChIKeyPISJZRYSJMWLSV-UHFFFAOYSA-M
XLogP-0.39
TPSA286.40 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate with MolForge

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Related Compounds

4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate
CID 135720583
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833
[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid
CID 21455151
(3S)-3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
CID 92836550
3-cyano-N-(4-methoxy-2-nitrophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropanamide
CID 4673556
1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate
CID 135720649
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
N-(4-hydroxy-2-nitrophenyl)-2-propoxyacetamide
CID 114018733
N-(4-chloro-2-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028854
N-(4-chloro-2-nitrophenyl)-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19510945

Frequently Asked Questions

What is the IUPAC name of 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate?
The IUPAC name of 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate (CID 135720601) is 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate.
What is the SMILES notation for 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate?
The canonical SMILES for 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate is COC(=O)C(=O)C(C([O-])=C(O)Nc1ccc(N([O-])O)cc1[N+](=O)[O-])c1nc2ccc(=[N+]([O-])[O-])cc-2[nH]c1O.
What is the InChIKey of 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate?
The InChIKey is PISJZRYSJMWLSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N6O12/c1-38-20(31)17(28)14(15-18(29)23-12-6-8(24(32)33)2-4-10(12)21-15)16(27)19(30)22-11-5-3-9(25(34)35)7-13(11)26(36)37/h2-7,14,34H,1H3,(H5-,21,22,23,27,28,29,30,31,32,33)/q-2/p-1.
What are the key properties of 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate?
3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate has a molecular weight of 531.37 g/mol, XLogP of -0.39, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-dioxidoazaniumylidene-3-hydroxy-4H-quinoxalin-2-yl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate is sourced from PubChem (CID 135720601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).