[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C16H16N2O5 — CID 98618660

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16N2O5/c1-10(18)12(8-17)13(19)9-23-16(20)7-11-2-3-14-15(6-11)22-5-4-21-14/h2-3,6H,4-5,7,9,18H2,1H3/b12-10-
InChIKeyRGMZRDOHWVVWHQ-BENRWUELSA-N
MW316.31 g/mol
LogP0.87
Rot. Bonds5

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 98618660) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID98618660
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16N2O5/c1-10(18)12(8-17)13(19)9-23-16(20)7-11-2-3-14-15(6-11)22-5-4-21-14/h2-3,6H,4-5,7,9,18H2,1H3/b12-10-
InChIKeyRGMZRDOHWVVWHQ-BENRWUELSA-N
XLogP0.87
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654312
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655103
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655644
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 4780735
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654320
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847168
2-(4-propoxyphenoxy)ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324017
(2,5-dimethylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324270
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 9340301

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 98618660) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is C/C(N)=C(\C#N)C(=O)COC(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is RGMZRDOHWVVWHQ-BENRWUELSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10(18)12(8-17)13(19)9-23-16(20)7-11-2-3-14-15(6-11)22-5-4-21-14/h2-3,6H,4-5,7,9,18H2,1H3/b12-10-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 316.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 98618660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).