dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate

C12H12N4O8 — CID 5378691

IUPACdimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
SMILESCOC(=O)C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H12N4O8/c1-23-11(17)6-9(12(18)24-2)14-13-8-4-3-7(15(19)20)5-10(8)16(21)22/h3-5,13H,6H2,1-2H3/b14-9+
InChIKeyZNTAISOEBIOVJN-NTEUORMPSA-N
MW340.25 g/mol
LogP1.01
Rot. Bonds7

About dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate

dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate (PubChem CID 5378691) has the molecular formula C12H12N4O8 and a molecular weight of 340.25 g/mol. Its IUPAC name is dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
PubChem CID5378691
Molecular FormulaC12H12N4O8
Molecular Weight340.25 g/mol
Exact Mass340.07
IUPAC Namedimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
SMILESCOC(=O)C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H12N4O8/c1-23-11(17)6-9(12(18)24-2)14-13-8-4-3-7(15(19)20)5-10(8)16(21)22/h3-5,13H,6H2,1-2H3/b14-9+
InChIKeyZNTAISOEBIOVJN-NTEUORMPSA-N
XLogP1.01
TPSA163.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate 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 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
CID 23265733
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
ethyl 6-chloro-2-[(2,4-dinitrophenyl)hydrazinylidene]hexanoate
CID 71389689
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate?
The IUPAC name of dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate (CID 5378691) is dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate.
What is the SMILES notation for dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate?
The canonical SMILES for dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate is COC(=O)C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate?
The InChIKey is ZNTAISOEBIOVJN-NTEUORMPSA-N. The full InChI is InChI=1S/C12H12N4O8/c1-23-11(17)6-9(12(18)24-2)14-13-8-4-3-7(15(19)20)5-10(8)16(21)22/h3-5,13H,6H2,1-2H3/b14-9+.
What are the key properties of dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate?
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate has a molecular weight of 340.25 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate is sourced from PubChem (CID 5378691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).