methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate

C19H14Cl2N6O6 — CID 98557384

IUPACmethyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
SMILESCOC(=O)[C@@H](/C(=N/N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C19H14Cl2N6O6/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/h2-7,14H,22H2,1H3,(H,24,29)(H,25,28)/b26-16-/t14-/m1/s1
InChIKeyVRDYVBUXWBMQOP-SQMWUOCYSA-N
MW493.26 g/mol
LogP2.35
Rot. Bonds6

About methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate

methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate (PubChem CID 98557384) has the molecular formula C19H14Cl2N6O6 and a molecular weight of 493.26 g/mol. Its IUPAC name is methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
PubChem CID98557384
Molecular FormulaC19H14Cl2N6O6
Molecular Weight493.26 g/mol
Exact Mass492.04
IUPAC Namemethyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
SMILESCOC(=O)[C@@H](/C(=N/N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C19H14Cl2N6O6/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/h2-7,14H,22H2,1H3,(H,24,29)(H,25,28)/b26-16-/t14-/m1/s1
InChIKeyVRDYVBUXWBMQOP-SQMWUOCYSA-N
XLogP2.35
TPSA182.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.26
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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,3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
CID 92525455
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 (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
5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide
CID 21157622
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
3-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978
methyl N-[[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]carbamate
CID 4145412
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
N'-(2,5-dichlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500936
[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 136890882
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate?
The IUPAC name of methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate (CID 98557384) is methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate.
What is the SMILES notation for methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate?
The canonical SMILES for methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate is COC(=O)[C@@H](/C(=N/N)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate?
The InChIKey is VRDYVBUXWBMQOP-SQMWUOCYSA-N. The full InChI is InChI=1S/C19H14Cl2N6O6/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/h2-7,14H,22H2,1H3,(H,24,29)(H,25,28)/b26-16-/t14-/m1/s1.
What are the key properties of methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate?
methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate has a molecular weight of 493.26 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate is sourced from PubChem (CID 98557384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).