2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile

C14H12N2O3 — CID 15520856

IUPAC2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(OCCC#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3/c1-10(8-16)14(17-6-2-5-15)11-3-4-12-13(7-11)19-9-18-12/h3-4,7,14H,1-2,6,9H2
InChIKeySRYWMBABWVZHCG-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.47
Rot. Bonds5

About 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile

2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile (PubChem CID 15520856) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile
PubChem CID15520856
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(OCCC#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3/c1-10(8-16)14(17-6-2-5-15)11-3-4-12-13(7-11)19-9-18-12/h3-4,7,14H,1-2,6,9H2
InChIKeySRYWMBABWVZHCG-UHFFFAOYSA-N
XLogP2.47
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
CID 70583217
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
5-(3-methylidenepent-4-yn-2-yl)-1,3-benzodioxole
CID 57062627
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
CID 82112199
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79136687
4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
CID 83922145

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile (CID 15520856) is 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile is C=C(C#N)C(OCCC#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile?
The InChIKey is SRYWMBABWVZHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-10(8-16)14(17-6-2-5-15)11-3-4-12-13(7-11)19-9-18-12/h3-4,7,14H,1-2,6,9H2.
What are the key properties of 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile?
2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile has a molecular weight of 256.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(2-cyanoethoxy)methyl]prop-2-enenitrile is sourced from PubChem (CID 15520856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).