ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate

C16H20ClN5O5 — CID 135542111

IUPACethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/C(/C=N/Nc1ccc(Cl)nn1)C(=O)OCC)=C(\C)O
InChIInChI=1S/C16H20ClN5O5/c1-4-26-15(24)11(10(3)23)8-18-12(16(25)27-5-2)9-19-21-14-7-6-13(17)20-22-14/h6-9,12,23H,4-5H2,1-3H3,(H,21,22)/b11-10+,18-8+,19-9+
InChIKeyBSILPLWAXZVKQI-VASICWJXSA-N
MW397.82 g/mol
LogP1.93
Rot. Bonds9

About ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate

ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 135542111) has the molecular formula C16H20ClN5O5 and a molecular weight of 397.82 g/mol. Its IUPAC name is ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID135542111
Molecular FormulaC16H20ClN5O5
Molecular Weight397.82 g/mol
Exact Mass397.12
IUPAC Nameethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/C(/C=N/Nc1ccc(Cl)nn1)C(=O)OCC)=C(\C)O
InChIInChI=1S/C16H20ClN5O5/c1-4-26-15(24)11(10(3)23)8-18-12(16(25)27-5-2)9-19-21-14-7-6-13(17)20-22-14/h6-9,12,23H,4-5H2,1-3H3,(H,21,22)/b11-10+,18-8+,19-9+
InChIKeyBSILPLWAXZVKQI-VASICWJXSA-N
XLogP1.93
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

ethyl (2Z)-2-bromo-2-[(6-chloropyridazin-3-yl)hydrazinylidene]acetate
CID 12606969
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177404582
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135440907
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
4-amino-N-(6-chloropyridazin-3-yl)-3-ethoxybutanamide
CID 114227565
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173452048
ethyl (Z)-3-(2,6-dichloro-3-pyridinyl)-3-hydroxy-2-(prop-2-ynyliminomethyl)prop-2-enoate
CID 135885183
ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135795308

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate (CID 135542111) is ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/C(/C=N/Nc1ccc(Cl)nn1)C(=O)OCC)=C(\C)O.
What is the InChIKey of ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is BSILPLWAXZVKQI-VASICWJXSA-N. The full InChI is InChI=1S/C16H20ClN5O5/c1-4-26-15(24)11(10(3)23)8-18-12(16(25)27-5-2)9-19-21-14-7-6-13(17)20-22-14/h6-9,12,23H,4-5H2,1-3H3,(H,21,22)/b11-10+,18-8+,19-9+.
What are the key properties of ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate?
ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 397.82 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[(3E)-3-[(6-chloropyridazin-3-yl)hydrazinylidene]-1-ethoxy-1-oxopropan-2-yl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135542111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).