2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide

C19H16Cl2N6O6 — CID 20844004

IUPAC2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
SMILESCOC(=O)C(/C(=N\N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([NH+]([O-])O)cc2[nH]c1=O
InChIInChI=1S/C19H16Cl2N6O6/c1-33-19(30)14(16(26-22)18(29)24-12-6-8(20)2-4-10(12)21)15-17(28)25-13-7-9(27(31)32)3-5-11(13)23-15/h2-7,14,27,31H,22H2,1H3,(H,24,29)(H,25,28)/b26-16+
InChIKeyGLQBSETXSMAQAJ-WGOQTCKBSA-N
MW495.28 g/mol
LogP0.84
Rot. Bonds6

About 2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide

2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide (PubChem CID 20844004) has the molecular formula C19H16Cl2N6O6 and a molecular weight of 495.28 g/mol. Its IUPAC name is 2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide.

Molecular Properties

Compound Name2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
PubChem CID20844004
Molecular FormulaC19H16Cl2N6O6
Molecular Weight495.28 g/mol
Exact Mass494.05
IUPAC Name2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
SMILESCOC(=O)C(/C(=N\N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([NH+]([O-])O)cc2[nH]c1=O
InChIInChI=1S/C19H16Cl2N6O6/c1-33-19(30)14(16(26-22)18(29)24-12-6-8(20)2-4-10(12)21)15-17(28)25-13-7-9(27(31)32)3-5-11(13)23-15/h2-7,14,27,31H,22H2,1H3,(H,24,29)(H,25,28)/b26-16+
InChIKeyGLQBSETXSMAQAJ-WGOQTCKBSA-N
XLogP0.84
TPSA187.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide
CID 21142089
5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide
CID 21157622
methyl (2S)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
CID 124632085
methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525477
methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525513
3-[2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-oxoethyl]-N-hydroxybenzeneamine oxide
CID 21142127
4-[[(2E)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-hydrazinylidenepropanoyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 20835224
(2E)-2-amino-N-(2,5-dichlorophenyl)-2-hydroxyiminoacetamide
CID 53274928
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
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-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?
The IUPAC name of 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) is 2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide.
What is the SMILES notation for 2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?
The canonical SMILES for 2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide is COC(=O)C(/C(=N\N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([NH+]([O-])O)cc2[nH]c1=O.
What is the InChIKey of 2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?
The InChIKey is GLQBSETXSMAQAJ-WGOQTCKBSA-N. The full InChI is InChI=1S/C19H16Cl2N6O6/c1-33-19(30)14(16(26-22)18(29)24-12-6-8(20)2-4-10(12)21)15-17(28)25-13-7-9(27(31)32)3-5-11(13)23-15/h2-7,14,27,31H,22H2,1H3,(H,24,29)(H,25,28)/b26-16+.
What are the key properties of 2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?
2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide has a molecular weight of 495.28 g/mol, XLogP of 0.84, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide is sourced from PubChem (CID 20844004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).