[(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate

C11H18N4O3 — CID 139293874

IUPAC[(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate
SMILESC/C=N\NC(=O)/C(=C\C)OC(=O)/C(=C/C)NNC
InChIInChI=1S/C11H18N4O3/c1-5-8(14-12-4)11(17)18-9(6-2)10(16)15-13-7-3/h5-7,12,14H,1-4H3,(H,15,16)/b8-5-,9-6+,13-7-
InChIKeySTYNKWVJCXOJGP-NVOBUMGUSA-N
MW254.29 g/mol
LogP0.18
Rot. Bonds6

About [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate

[(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate (PubChem CID 139293874) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate.

Molecular Properties

Compound Name[(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate
PubChem CID139293874
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name[(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate
SMILESC/C=N\NC(=O)/C(=C\C)OC(=O)/C(=C/C)NNC
InChIInChI=1S/C11H18N4O3/c1-5-8(14-12-4)11(17)18-9(6-2)10(16)15-13-7-3/h5-7,12,14H,1-4H3,(H,15,16)/b8-5-,9-6+,13-7-
InChIKeySTYNKWVJCXOJGP-NVOBUMGUSA-N
XLogP0.18
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate?
The IUPAC name of [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate (CID 139293874) is [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate.
What is the SMILES notation for [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate?
The canonical SMILES for [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate is C/C=N\NC(=O)/C(=C\C)OC(=O)/C(=C/C)NNC.
What is the InChIKey of [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate?
The InChIKey is STYNKWVJCXOJGP-NVOBUMGUSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5-8(14-12-4)11(17)18-9(6-2)10(16)15-13-7-3/h5-7,12,14H,1-4H3,(H,15,16)/b8-5-,9-6+,13-7-.
What are the key properties of [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate?
[(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate has a molecular weight of 254.29 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(2Z)-2-ethylidenehydrazinyl]-1-oxobut-2-en-2-yl] (Z)-2-(2-methylhydrazinyl)but-2-enoate is sourced from PubChem (CID 139293874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).