dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate

C13H12N4O8 — CID 23265733

IUPACdimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H12N4O8/c1-24-12(18)6-5-10(13(19)25-2)15-14-9-4-3-8(16(20)21)7-11(9)17(22)23/h3-7,14H,1-2H3/b6-5+,15-10-
InChIKeyMYSSXLZQTMTKMY-VSDXDJRBSA-N
MW352.26 g/mol
LogP1.17
Rot. Bonds7

About dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate

dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate (PubChem CID 23265733) has the molecular formula C13H12N4O8 and a molecular weight of 352.26 g/mol. Its IUPAC name is dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
PubChem CID23265733
Molecular FormulaC13H12N4O8
Molecular Weight352.26 g/mol
Exact Mass352.07
IUPAC Namedimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H12N4O8/c1-24-12(18)6-5-10(13(19)25-2)15-14-9-4-3-8(16(20)21)7-11(9)17(22)23/h3-7,14H,1-2H3/b6-5+,15-10-
InChIKeyMYSSXLZQTMTKMY-VSDXDJRBSA-N
XLogP1.17
TPSA163.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate
CID 27001647
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
[(Z)-C-dimethoxyphosphoryl-N-(2,4-dinitroanilino)carbonimidoyl]-methoxyphosphinic acid
CID 10094435
ethyl 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate
CID 71447156
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
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 (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate (CID 23265733) is dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate is COC(=O)/C=C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate?
The InChIKey is MYSSXLZQTMTKMY-VSDXDJRBSA-N. The full InChI is InChI=1S/C13H12N4O8/c1-24-12(18)6-5-10(13(19)25-2)15-14-9-4-3-8(16(20)21)7-11(9)17(22)23/h3-7,14H,1-2H3/b6-5+,15-10-.
What are the key properties of dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate?
dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate has a molecular weight of 352.26 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate is sourced from PubChem (CID 23265733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).