2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile

C19H17N3O2 — CID 4591855

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CC1COc2ccccc2O1
InChIInChI=1S/C19H17N3O2/c1-13-7-15(16(9-20)10-21)8-14(2)22(13)11-17-12-23-18-5-3-4-6-19(18)24-17/h3-8,17H,11-12H2,1-2H3
InChIKeyDBYIONCQOFOTAO-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.29
Rot. Bonds2

About 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile

2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile (PubChem CID 4591855) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
PubChem CID4591855
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CC1COc2ccccc2O1
InChIInChI=1S/C19H17N3O2/c1-13-7-15(16(9-20)10-21)8-14(2)22(13)11-17-12-23-18-5-3-4-6-19(18)24-17/h3-8,17H,11-12H2,1-2H3
InChIKeyDBYIONCQOFOTAO-UHFFFAOYSA-N
XLogP3.29
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile with MolForge

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Related Compounds

2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,6-dimethylphenoxy)azetidine
CID 124843359
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9375612
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 40598633
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile (CID 4591855) is 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1CC1COc2ccccc2O1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The InChIKey is DBYIONCQOFOTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-13-7-15(16(9-20)10-21)8-14(2)22(13)11-17-12-23-18-5-3-4-6-19(18)24-17/h3-8,17H,11-12H2,1-2H3.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile has a molecular weight of 319.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 4591855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).