[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate

C13H14N2O4 — CID 2507898

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-2-6-12(17)19-9-11(16)14-15-13(18)10-7-4-3-5-8-10/h2-8H,9H2,1H3,(H,14,16)(H,15,18)/b6-2+
InChIKeyZQWWNIHBFAHDPE-QHHAFSJGSA-N
MW262.27 g/mol
LogP0.57
Rot. Bonds4

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2507898) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
PubChem CID2507898
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-2-6-12(17)19-9-11(16)14-15-13(18)10-7-4-3-5-8-10/h2-8H,9H2,1H3,(H,14,16)(H,15,18)/b6-2+
InChIKeyZQWWNIHBFAHDPE-QHHAFSJGSA-N
XLogP0.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627664
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850485
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603030
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylbenzoate
CID 2506262
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16958723
benzyl (E)-but-2-enoate
CID 5356259
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555
[4-(phenylcarbamoyl)phenyl]methyl (E)-but-2-enoate
CID 7981070
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylpentanoate
CID 7848039
cis-[2-(2-benzoylhydrazinyl)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7776861
(2-benzamido-2-oxoethyl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849819

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate (CID 2507898) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is ZQWWNIHBFAHDPE-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-6-12(17)19-9-11(16)14-15-13(18)10-7-4-3-5-8-10/h2-8H,9H2,1H3,(H,14,16)(H,15,18)/b6-2+.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 262.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2507898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).