2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide

C12H14ClN3O2 — CID 46191883

IUPAC2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide
SMILESCC(/C=C/c1ccc(Cl)cc1)=N\OCC(=O)NN
InChIInChI=1S/C12H14ClN3O2/c1-9(16-18-8-12(17)15-14)2-3-10-4-6-11(13)7-5-10/h2-7H,8,14H2,1H3,(H,15,17)/b3-2+,16-9+
InChIKeyUQPWKDXZEBOTAO-PHDAYQIUSA-N
MW267.72 g/mol
LogP1.74
Rot. Bonds5

About 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide

2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide (PubChem CID 46191883) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide.

Molecular Properties

Compound Name2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide
PubChem CID46191883
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide
SMILESCC(/C=C/c1ccc(Cl)cc1)=N\OCC(=O)NN
InChIInChI=1S/C12H14ClN3O2/c1-9(16-18-8-12(17)15-14)2-3-10-4-6-11(13)7-5-10/h2-7H,8,14H2,1H3,(H,15,17)/b3-2+,16-9+
InChIKeyUQPWKDXZEBOTAO-PHDAYQIUSA-N
XLogP1.74
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-[(E)-4-(4-bromophenyl)but-3-en-2-ylidene]amino]oxyacetate
CID 155811483
2-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]oxypropanehydrazide
CID 46192030
(E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide
CID 110495665
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867915
2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid
CID 91365812
(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
CID 166732161
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516106
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516265
3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 101432870
2-[(E)-(4-bromophenyl)methylideneamino]oxyacetohydrazide
CID 23004809
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018660

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide?
The IUPAC name of 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide (CID 46191883) is 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide.
What is the SMILES notation for 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide?
The canonical SMILES for 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide is CC(/C=C/c1ccc(Cl)cc1)=N\OCC(=O)NN.
What is the InChIKey of 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide?
The InChIKey is UQPWKDXZEBOTAO-PHDAYQIUSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-9(16-18-8-12(17)15-14)2-3-10-4-6-11(13)7-5-10/h2-7H,8,14H2,1H3,(H,15,17)/b3-2+,16-9+.
What are the key properties of 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide?
2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide has a molecular weight of 267.72 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide is sourced from PubChem (CID 46191883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).