2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile

C11H6N2O2 — CID 18091

IUPAC2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H6N2O2/c12-5-9(6-13)3-8-1-2-10-11(4-8)15-7-14-10/h1-4H,7H2
InChIKeyAWMFEYQOEQDZKO-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.85
Rot. Bonds1

About 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile

2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile (PubChem CID 18091) has the molecular formula C11H6N2O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile
PubChem CID18091
Molecular FormulaC11H6N2O2
Molecular Weight198.18 g/mol
Exact Mass198.04
IUPAC Name2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H6N2O2/c12-5-9(6-13)3-8-1-2-10-11(4-8)15-7-14-10/h1-4H,7H2
InChIKeyAWMFEYQOEQDZKO-UHFFFAOYSA-N
XLogP1.85
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.85
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'}

Analyze 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Safrole
CID 5144
Isosafrole
CID 637796
Piperonylidene acetone
CID 6040503
Dihydrosafrole
CID 7197
3,4-Methylenedioxy-beta-nitrostyrene
CID 672296
1,3-Benzodioxole-5-ethanamine
CID 73874
3,4-Dimethoxybenzeneacetonitrile
CID 66727
(E)-3,4-Methylenedioxycinnamaldehyde
CID 5374493
1,3-Benzodioxole-5-carboxaldehyde, oxime
CID 6861467
Benzo-1,3-dioxole-5-carbonitrile
CID 78136
1,3-Benzodioxole, 5-methyl-
CID 81564
alpha-Isosafrole
CID 1549044

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile (CID 18091) is 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile is N#CC(C#N)=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile?
The InChIKey is AWMFEYQOEQDZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2/c12-5-9(6-13)3-8-1-2-10-11(4-8)15-7-14-10/h1-4H,7H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile?
2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile has a molecular weight of 198.18 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylidene)propanedinitrile is sourced from PubChem (CID 18091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).