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

C13H13N3O6 — CID 27001647

IUPACdimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H13N3O6/c1-21-12(17)8-7-10(13(18)22-2)15-14-9-5-3-4-6-11(9)16(19)20/h3-8,14H,1-2H3/b8-7+,15-10-
InChIKeyOWLIXUDSWPKSPJ-XDOICYCNSA-N
MW307.26 g/mol
LogP1.26
Rot. Bonds6

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

dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate (PubChem CID 27001647) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate
PubChem CID27001647
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Namedimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H13N3O6/c1-21-12(17)8-7-10(13(18)22-2)15-14-9-5-3-4-6-11(9)16(19)20/h3-8,14H,1-2H3/b8-7+,15-10-
InChIKeyOWLIXUDSWPKSPJ-XDOICYCNSA-N
XLogP1.26
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
CID 23265733
methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
dimethyl (2E)-3-bromo-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 20788308
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843

Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate (CID 27001647) is dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate is COC(=O)/C=C/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate?
The InChIKey is OWLIXUDSWPKSPJ-XDOICYCNSA-N. The full InChI is InChI=1S/C13H13N3O6/c1-21-12(17)8-7-10(13(18)22-2)15-14-9-5-3-4-6-11(9)16(19)20/h3-8,14H,1-2H3/b8-7+,15-10-.
What are the key properties of dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate?
dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate has a molecular weight of 307.26 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate is sourced from PubChem (CID 27001647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).