ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate

C13H16N4O6 — CID 43835354

IUPACethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
SMILESCCOC(=O)C/C(CC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O6/c1-3-9(7-13(18)23-4-2)14-15-11-6-5-10(16(19)20)8-12(11)17(21)22/h5-6,8,15H,3-4,7H2,1-2H3/b14-9+
InChIKeyTZSYZGZROAIVOP-NTEUORMPSA-N
MW324.29 g/mol
LogP2.63
Rot. Bonds8

About ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate

ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate (PubChem CID 43835354) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate.

Molecular Properties

Compound Nameethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
PubChem CID43835354
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Nameethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
SMILESCCOC(=O)C/C(CC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O6/c1-3-9(7-13(18)23-4-2)14-15-11-6-5-10(16(19)20)8-12(11)17(21)22/h5-6,8,15H,3-4,7H2,1-2H3/b14-9+
InChIKeyTZSYZGZROAIVOP-NTEUORMPSA-N
XLogP2.63
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 6147446
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
CID 27276407
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate?
The IUPAC name of ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate (CID 43835354) is ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate.
What is the SMILES notation for ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate?
The canonical SMILES for ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate is CCOC(=O)C/C(CC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate?
The InChIKey is TZSYZGZROAIVOP-NTEUORMPSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-3-9(7-13(18)23-4-2)14-15-11-6-5-10(16(19)20)8-12(11)17(21)22/h5-6,8,15H,3-4,7H2,1-2H3/b14-9+.
What are the key properties of ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate?
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate has a molecular weight of 324.29 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate is sourced from PubChem (CID 43835354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).