3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile

C11H11NO2 — CID 116927389

IUPAC3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
SMILESCc1cc2c(cc1CCC#N)OCO2
InChIInChI=1S/C11H11NO2/c1-8-5-10-11(14-7-13-10)6-9(8)3-2-4-12/h5-6H,2-3,7H2,1H3
InChIKeySBFSXCUDKGWDGU-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.18
Rot. Bonds2

About 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile

3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile (PubChem CID 116927389) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
PubChem CID116927389
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
SMILESCc1cc2c(cc1CCC#N)OCO2
InChIInChI=1S/C11H11NO2/c1-8-5-10-11(14-7-13-10)6-9(8)3-2-4-12/h5-6H,2-3,7H2,1H3
InChIKeySBFSXCUDKGWDGU-UHFFFAOYSA-N
XLogP2.18
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115231282
3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile
CID 115231159
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115130588
N,N-dimethyl-3-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 170865570
2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
CID 115131389
4,4-difluoro-4-(6-methyl-1,3-benzodioxol-5-yl)butanenitrile
CID 116840956
3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile
CID 116930037
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-2-amine
CID 117044240
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
CID 115131005
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile?
The IUPAC name of 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile (CID 116927389) is 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile.
What is the SMILES notation for 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile?
The canonical SMILES for 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile is Cc1cc2c(cc1CCC#N)OCO2.
What is the InChIKey of 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile?
The InChIKey is SBFSXCUDKGWDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-5-10-11(14-7-13-10)6-9(8)3-2-4-12/h5-6H,2-3,7H2,1H3.
What are the key properties of 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile?
3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile has a molecular weight of 189.21 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile is sourced from PubChem (CID 116927389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).