(Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid

C11H10N2O3 — CID 5339382

IUPAC(Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C11H10N2O3/c14-10(6-7-11(15)16)13-12-8-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6-,12-8+
InChIKeyLYKKLVHFALVLLA-UGLNBITBSA-N
MW218.21 g/mol
LogP0.78
Rot. Bonds4

About (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid

(Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 5339382) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid
PubChem CID5339382
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C11H10N2O3/c14-10(6-7-11(15)16)13-12-8-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6-,12-8+
InChIKeyLYKKLVHFALVLLA-UGLNBITBSA-N
XLogP0.78
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

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CID 12864815
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2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioic acid
CID 24748776
(E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid
CID 24750172
N-[(E)-benzylideneamino]acetamide
CID 6871296
2-Butenedioic acid, mono((1-phenylethylidene)hydrazide), (?,Z)-
CID 9588914
2-Butenedioic acid (Z)-, mono(((4-methylphenyl)phenylmethylene)hydrazide)
CID 9588916
2-Butenedioic acid (Z)-, mono((phenylmethylene)hydrazide), monolithium salt
CID 23664097
4-[(E)-3-phenylprop-2-enoyl]-1H-pyridazin-6-one
CID 44407540
(2E,4E)-N-[(E)-benzylideneamino]hexa-2,4-dienamide
CID 46838807
(2E)-N'-[(E)-Benzylidene]-3-phenylprop-2-enohydrazide
CID 46838808

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid (CID 5339382) is (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)N/N=C/c1ccccc1.
What is the InChIKey of (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is LYKKLVHFALVLLA-UGLNBITBSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-10(6-7-11(15)16)13-12-8-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6-,12-8+.
What are the key properties of (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid?
(Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2E)-2-benzylidenehydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5339382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).