4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid

C12H12N2O3 — CID 3074623

IUPAC4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid
SMILESCC(=NNC(=O)C=CC(=O)O)c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-9(10-5-3-2-4-6-10)13-14-11(15)7-8-12(16)17/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKeyAAOBFDRILPWRPX-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.17
Rot. Bonds4

About 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid

4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid (PubChem CID 3074623) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid
PubChem CID3074623
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid
SMILESCC(=NNC(=O)C=CC(=O)O)c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-9(10-5-3-2-4-6-10)13-14-11(15)7-8-12(16)17/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKeyAAOBFDRILPWRPX-UHFFFAOYSA-N
XLogP1.17
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.17
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

N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
1,2,3-tris(1-phenylethylideneamino)guanidine
CID 5226187
1-phenyl-3-[(Z)-1-phenylethylideneamino]urea
CID 5407235
4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
CID 7030217
N-[(Z)-1-phenylethylideneamino]cyclopropanecarboxamide
CID 5420065
2-phenoxy-N-(1-phenylethylideneamino)acetamide
CID 3448907
1,2-bis(1-phenylethylideneamino)guanidine
CID 145026276
lithium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
CID 23684882
N-[(E)-1-phenylethylideneamino]-4-prop-2-enoxybenzamide
CID 6232405
(1-phenylethylideneamino)thiourea
CID 912962
(E)-4-[4-[(Z)-C-methyl-N-[(5-propan-2-ylthiophene-3-carbonyl)amino]carbonimidoyl]anilino]-4-oxobut-2-enoic acid
CID 27522223
1-methyl-N-[(E)-1-phenylethylideneamino]pyridin-1-ium-4-carboxamide
CID 51056262

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid (CID 3074623) is 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid is CC(=NNC(=O)C=CC(=O)O)c1ccccc1.
What is the InChIKey of 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid?
The InChIKey is AAOBFDRILPWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9(10-5-3-2-4-6-10)13-14-11(15)7-8-12(16)17/h2-8H,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid?
4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(1-phenylethylidene)hydrazinyl]but-2-enoic acid is sourced from PubChem (CID 3074623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).