methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate

C22H20N6O8 — CID 92531171

IUPACmethyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate
SMILESCCOc1ccccc1NC(=O)C(=O)[C@@H](/C(=N\N)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C22H20N6O8/c1-3-36-15-7-5-4-6-13(15)25-21(31)19(29)16(18(27-23)22(32)35-2)17-20(30)26-14-10-11(28(33)34)8-9-12(14)24-17/h4-10,16H,3,23H2,1-2H3,(H,25,31)(H,26,30)/b27-18+/t16-/m1/s1
InChIKeyZNRYJDLKGZESAJ-LBBJGNCOSA-N
MW496.44 g/mol
LogP1.01
Rot. Bonds9

About methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate

methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate (PubChem CID 92531171) has the molecular formula C22H20N6O8 and a molecular weight of 496.44 g/mol. Its IUPAC name is methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate.

Molecular Properties

Compound Namemethyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate
PubChem CID92531171
Molecular FormulaC22H20N6O8
Molecular Weight496.44 g/mol
Exact Mass496.13
IUPAC Namemethyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate
SMILESCCOc1ccccc1NC(=O)C(=O)[C@@H](/C(=N\N)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C22H20N6O8/c1-3-36-15-7-5-4-6-13(15)25-21(31)19(29)16(18(27-23)22(32)35-2)17-20(30)26-14-10-11(28(33)34)8-9-12(14)24-17/h4-10,16H,3,23H2,1-2H3,(H,25,31)(H,26,30)/b27-18+/t16-/m1/s1
InChIKeyZNRYJDLKGZESAJ-LBBJGNCOSA-N
XLogP1.01
TPSA208.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525513
methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525477
methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
CID 98557384
methyl (2R,3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
CID 92525455
2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
CID 20844008
methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate
CID 5467286
ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
CID 4657497
(2S)-N-(2-ethoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947212
2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
CID 20844004
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate
CID 135720564
(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
CID 98000084

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate?
The IUPAC name of methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate (CID 92531171) is methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate.
What is the SMILES notation for methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate?
The canonical SMILES for methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate is CCOc1ccccc1NC(=O)C(=O)[C@@H](/C(=N\N)C(=O)OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate?
The InChIKey is ZNRYJDLKGZESAJ-LBBJGNCOSA-N. The full InChI is InChI=1S/C22H20N6O8/c1-3-36-15-7-5-4-6-13(15)25-21(31)19(29)16(18(27-23)22(32)35-2)17-20(30)26-14-10-11(28(33)34)8-9-12(14)24-17/h4-10,16H,3,23H2,1-2H3,(H,25,31)(H,26,30)/b27-18+/t16-/m1/s1.
What are the key properties of methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate?
methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate has a molecular weight of 496.44 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate is sourced from PubChem (CID 92531171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).