ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate

C13H14N2O5 — CID 45109131

IUPACethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N/N=C/c1cccc2c1OCO2
InChIInChI=1S/C13H14N2O5/c1-2-18-12(17)6-11(16)15-14-7-9-4-3-5-10-13(9)20-8-19-10/h3-5,7H,2,6,8H2,1H3,(H,15,16)/b14-7+
InChIKeyGILWEECIFNIDOK-VGOFMYFVSA-N
MW278.26 g/mol
LogP0.82
Rot. Bonds5

About ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate

ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate (PubChem CID 45109131) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate
PubChem CID45109131
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N/N=C/c1cccc2c1OCO2
InChIInChI=1S/C13H14N2O5/c1-2-18-12(17)6-11(16)15-14-7-9-4-3-5-10-13(9)20-8-19-10/h3-5,7H,2,6,8H2,1H3,(H,15,16)/b14-7+
InChIKeyGILWEECIFNIDOK-VGOFMYFVSA-N
XLogP0.82
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-5-methylthiophene-2-carboxamide
CID 45109154
N-[(E)-1,3-benzodioxol-4-ylmethylideneamino]-2,6-difluorobenzamide
CID 45109198
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 5082088
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661069
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838076
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
2-(4-chlorophenoxy)-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126108927
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126139493
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate (CID 45109131) is ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate is CCOC(=O)CC(=O)N/N=C/c1cccc2c1OCO2.
What is the InChIKey of ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate?
The InChIKey is GILWEECIFNIDOK-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-2-18-12(17)6-11(16)15-14-7-9-4-3-5-10-13(9)20-8-19-10/h3-5,7H,2,6,8H2,1H3,(H,15,16)/b14-7+.
What are the key properties of ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate?
ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate has a molecular weight of 278.26 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2E)-2-(1,3-benzodioxol-4-ylmethylidene)hydrazinyl]-3-oxopropanoate is sourced from PubChem (CID 45109131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).