2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile

C12H8N2O2 — CID 746461

IUPAC2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H8N2O2/c1-8(10(5-13)6-14)9-2-3-11-12(4-9)16-7-15-11/h2-4H,7H2,1H3
InChIKeyUAHLKBOTQLNWCK-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.24
Rot. Bonds1

About 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile

2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile (PubChem CID 746461) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile
PubChem CID746461
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H8N2O2/c1-8(10(5-13)6-14)9-2-3-11-12(4-9)16-7-15-11/h2-4H,7H2,1H3
InChIKeyUAHLKBOTQLNWCK-UHFFFAOYSA-N
XLogP2.24
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile (CID 746461) is 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile?
The InChIKey is UAHLKBOTQLNWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c1-8(10(5-13)6-14)9-2-3-11-12(4-9)16-7-15-11/h2-4H,7H2,1H3.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile?
2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile has a molecular weight of 212.21 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)ethylidene]propanedinitrile is sourced from PubChem (CID 746461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).