[4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate

C15H16N2O4 — CID 71605330

IUPAC[4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1/C=C/C#N)OCO2
InChIInChI=1S/C15H16N2O4/c1-3-17(4-2)15(18)21-12-7-8-13-14(20-10-19-13)11(12)6-5-9-16/h5-8H,3-4,10H2,1-2H3/b6-5+
InChIKeyFIYZEOIITITXKT-AATRIKPKSA-N
MW288.30 g/mol
LogP2.79
Rot. Bonds4

About [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate

[4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate (PubChem CID 71605330) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate
PubChem CID71605330
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name[4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc2c(c1/C=C/C#N)OCO2
InChIInChI=1S/C15H16N2O4/c1-3-17(4-2)15(18)21-12-7-8-13-14(20-10-19-13)11(12)6-5-9-16/h5-8H,3-4,10H2,1-2H3/b6-5+
InChIKeyFIYZEOIITITXKT-AATRIKPKSA-N
XLogP2.79
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoic acid
CID 71605327
ethyl (E)-3-[5-(diethylcarbamoyloxy)-1,3-benzodioxol-4-yl]prop-2-enoate
CID 71605161
methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
CID 71605511
[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4887897
4-[tert-butyl(dimethyl)silyl]oxy-N,N-diethyl-1,3-benzodioxole-5-carboxamide
CID 11013581
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217
methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate
CID 169484517
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
3-(1,3-benzodioxol-5-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 3584733
(NZ)-N-[(5-prop-2-enoxy-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
CID 118091003
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate
CID 155666359

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate?
The IUPAC name of [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate (CID 71605330) is [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate.
What is the SMILES notation for [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate?
The canonical SMILES for [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc2c(c1/C=C/C#N)OCO2.
What is the InChIKey of [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate?
The InChIKey is FIYZEOIITITXKT-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-17(4-2)15(18)21-12-7-8-13-14(20-10-19-13)11(12)6-5-9-16/h5-8H,3-4,10H2,1-2H3/b6-5+.
What are the key properties of [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate?
[4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate has a molecular weight of 288.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyanoethenyl]-1,3-benzodioxol-5-yl] N,N-diethylcarbamate is sourced from PubChem (CID 71605330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).