ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate

C16H16N2O4 — CID 21235017

IUPACethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/C)N/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4/c1-3-20-16(19)13(9-17)11(2)18-7-6-12-4-5-14-15(8-12)22-10-21-14/h4-8,18H,3,10H2,1-2H3/b7-6+,13-11-
InChIKeyBPYSOYAXOOOEOE-UJSHDLROSA-N
MW300.31 g/mol
LogP2.34
Rot. Bonds5

About ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate

ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate (PubChem CID 21235017) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate
PubChem CID21235017
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/C)N/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4/c1-3-20-16(19)13(9-17)11(2)18-7-6-12-4-5-14-15(8-12)22-10-21-14/h4-8,18H,3,10H2,1-2H3/b7-6+,13-11-
InChIKeyBPYSOYAXOOOEOE-UJSHDLROSA-N
XLogP2.34
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
CID 6450715
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
CID 101356088
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate
CID 23255522
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
CID 57373270
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate?
The IUPAC name of ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate (CID 21235017) is ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate is CCOC(=O)/C(C#N)=C(/C)N/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate?
The InChIKey is BPYSOYAXOOOEOE-UJSHDLROSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-3-20-16(19)13(9-17)11(2)18-7-6-12-4-5-14-15(8-12)22-10-21-14/h4-8,18H,3,10H2,1-2H3/b7-6+,13-11-.
What are the key properties of ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate?
ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate is sourced from PubChem (CID 21235017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).