2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile

C13H13NO2 — CID 116841966

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile
SMILESCC1(C#N)CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13NO2/c1-13(8-14)7-10(13)9-2-3-11-12(6-9)16-5-4-15-11/h2-3,6,10H,4-5,7H2,1H3
InChIKeySYTVZYSYCIMUBX-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.47
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile (PubChem CID 116841966) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile
PubChem CID116841966
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile
SMILESCC1(C#N)CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13NO2/c1-13(8-14)7-10(13)9-2-3-11-12(6-9)16-5-4-15-11/h2-3,6,10H,4-5,7H2,1H3
InChIKeySYTVZYSYCIMUBX-UHFFFAOYSA-N
XLogP2.47
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one
CID 81415943
[(1R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylcyclopropyl]methanamine
CID 178197766
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethyl-1,3-oxazolidine
CID 82116569
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 81416989
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine
CID 81417404
(6R,7R,8aR)-6-(1,3-benzodioxol-5-yl)-7-methyl-3-methylidene-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 142499091
(3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-3,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 144616446
(3R,6S,7S)-6-(1,3-benzodioxol-5-yl)-3-(disulfanyl)-2,3,7-trimethyl-1,4-dioxo-8,8a-dihydro-6H-pyrrolo[1,2-a]pyrazine-7-carbonitrile
CID 126565723
3-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidine
CID 82281355
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclohexan-1-amine
CID 82295861
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile
CID 117034778
(1S,3S,4S,7R)-4-(1,3-benzodioxol-5-yl)-11-cyclopropyl-3,7-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
CID 118440156

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile (CID 116841966) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile is CC1(C#N)CC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile?
The InChIKey is SYTVZYSYCIMUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-13(8-14)7-10(13)9-2-3-11-12(6-9)16-5-4-15-11/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 116841966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).