ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate

C19H18N4O9 — CID 10813253

IUPACethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate
SMILESCCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(OC(=O)OC)c1ccccc1
InChIInChI=1S/C19H18N4O9/c1-3-31-18(24)16(17(32-19(25)30-2)12-7-5-4-6-8-12)21-20-14-10-9-13(22(26)27)11-15(14)23(28)29/h4-11,17,20H,3H2,1-2H3/b21-16-
InChIKeyGQTZZFMGUAEOFO-PGMHBOJBSA-N
MW446.37 g/mol
LogP3.36
Rot. Bonds9

About ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate

ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate (PubChem CID 10813253) has the molecular formula C19H18N4O9 and a molecular weight of 446.37 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate
PubChem CID10813253
Molecular FormulaC19H18N4O9
Molecular Weight446.37 g/mol
Exact Mass446.11
IUPAC Nameethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate
SMILESCCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(OC(=O)OC)c1ccccc1
InChIInChI=1S/C19H18N4O9/c1-3-31-18(24)16(17(32-19(25)30-2)12-7-5-4-6-8-12)21-20-14-10-9-13(22(26)27)11-15(14)23(28)29/h4-11,17,20H,3H2,1-2H3/b21-16-
InChIKeyGQTZZFMGUAEOFO-PGMHBOJBSA-N
XLogP3.36
TPSA172.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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

ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate?
The IUPAC name of ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate (CID 10813253) is ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate.
What is the SMILES notation for ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate?
The canonical SMILES for ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate is CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(OC(=O)OC)c1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate?
The InChIKey is GQTZZFMGUAEOFO-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H18N4O9/c1-3-31-18(24)16(17(32-19(25)30-2)12-7-5-4-6-8-12)21-20-14-10-9-13(22(26)27)11-15(14)23(28)29/h4-11,17,20H,3H2,1-2H3/b21-16-.
What are the key properties of ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate?
ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate has a molecular weight of 446.37 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methoxycarbonyloxy-3-phenylpropanoate is sourced from PubChem (CID 10813253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).