ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate

C11H14N6O6 — CID 135795308

IUPACethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C=NNC(=O)c1nonc1C(=O)NN)=C(/C)O
InChIInChI=1S/C11H14N6O6/c1-3-22-11(21)6(5(2)18)4-13-15-10(20)8-7(9(19)14-12)16-23-17-8/h4,18H,3,12H2,1-2H3,(H,14,19)(H,15,20)/b6-5-,13-4?
InChIKeyNUDTXHGLOPLPTG-UJLSKWQOSA-N
MW326.27 g/mol
LogP-1.22
Rot. Bonds6

About ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate

ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate (PubChem CID 135795308) has the molecular formula C11H14N6O6 and a molecular weight of 326.27 g/mol. Its IUPAC name is ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate
PubChem CID135795308
Molecular FormulaC11H14N6O6
Molecular Weight326.27 g/mol
Exact Mass326.10
IUPAC Nameethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C=NNC(=O)c1nonc1C(=O)NN)=C(/C)O
InChIInChI=1S/C11H14N6O6/c1-3-22-11(21)6(5(2)18)4-13-15-10(20)8-7(9(19)14-12)16-23-17-8/h4,18H,3,12H2,1-2H3,(H,14,19)(H,15,20)/b6-5-,13-4?
InChIKeyNUDTXHGLOPLPTG-UJLSKWQOSA-N
XLogP-1.22
TPSA182.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135440907
ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate
CID 171980297
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate (CID 135795308) is ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate is CCOC(=O)/C(C=NNC(=O)c1nonc1C(=O)NN)=C(/C)O.
What is the InChIKey of ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate?
The InChIKey is NUDTXHGLOPLPTG-UJLSKWQOSA-N. The full InChI is InChI=1S/C11H14N6O6/c1-3-22-11(21)6(5(2)18)4-13-15-10(20)8-7(9(19)14-12)16-23-17-8/h4,18H,3,12H2,1-2H3,(H,14,19)(H,15,20)/b6-5-,13-4?.
What are the key properties of ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate?
ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate has a molecular weight of 326.27 g/mol, XLogP of -1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135795308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).