2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine

C17H14N8O6 — CID 136828543

IUPAC2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
SMILESNC(N)=N/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N8O6/c18-17(19)23-22-13(15(26)8-1-3-9(4-2-8)24(28)29)14-16(27)21-12-7-10(25(30)31)5-6-11(12)20-14/h1-7,15,26H,(H,21,27)(H4,18,19,23)/b22-13+/t15-/m0/s1
InChIKeyBNYLDSTYMGXKHZ-NSMHLIOHSA-N
MW426.35 g/mol
LogP0.45
Rot. Bonds6

About 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine

2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine (PubChem CID 136828543) has the molecular formula C17H14N8O6 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
PubChem CID136828543
Molecular FormulaC17H14N8O6
Molecular Weight426.35 g/mol
Exact Mass426.10
IUPAC Name2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
SMILESNC(N)=N/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N8O6/c18-17(19)23-22-13(15(26)8-1-3-9(4-2-8)24(28)29)14-16(27)21-12-7-10(25(30)31)5-6-11(12)20-14/h1-7,15,26H,(H,21,27)(H4,18,19,23)/b22-13+/t15-/m0/s1
InChIKeyBNYLDSTYMGXKHZ-NSMHLIOHSA-N
XLogP0.45
TPSA229.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-C-[hydroxy-[4-[(2Z)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 135499182
3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136754470
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
3-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978
N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
CID 3271748
[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 136890882
3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one
CID 137265850
N-[(Z)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136843273
N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136916573
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136774500
2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine
CID 137105709

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine (CID 136828543) is 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine is NC(N)=N/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine?
The InChIKey is BNYLDSTYMGXKHZ-NSMHLIOHSA-N. The full InChI is InChI=1S/C17H14N8O6/c18-17(19)23-22-13(15(26)8-1-3-9(4-2-8)24(28)29)14-16(27)21-12-7-10(25(30)31)5-6-11(12)20-14/h1-7,15,26H,(H,21,27)(H4,18,19,23)/b22-13+/t15-/m0/s1.
What are the key properties of 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine?
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine has a molecular weight of 426.35 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine is sourced from PubChem (CID 136828543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).