3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile

C13H13NO3 — CID 116930037

IUPAC3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile
SMILESCc1cc2c(cc1CC1(C#N)COC1)OCO2
InChIInChI=1S/C13H13NO3/c1-9-2-11-12(17-8-16-11)3-10(9)4-13(5-14)6-15-7-13/h2-3H,4,6-8H2,1H3
InChIKeyBWXOXNPLQYHLEB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.81
Rot. Bonds2

About 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile

3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile (PubChem CID 116930037) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile
PubChem CID116930037
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile
SMILESCc1cc2c(cc1CC1(C#N)COC1)OCO2
InChIInChI=1S/C13H13NO3/c1-9-2-11-12(17-8-16-11)3-10(9)4-13(5-14)6-15-7-13/h2-3H,4,6-8H2,1H3
InChIKeyBWXOXNPLQYHLEB-UHFFFAOYSA-N
XLogP1.81
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile 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

1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242026
1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117293533
3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
CID 116927389
3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929919
3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile
CID 114349714
2-methyl-3-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]propan-1-amine
CID 116870299
3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929943
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
3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929963
3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929960
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115130588

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile (CID 116930037) is 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile is Cc1cc2c(cc1CC1(C#N)COC1)OCO2.
What is the InChIKey of 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile?
The InChIKey is BWXOXNPLQYHLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-2-11-12(17-8-16-11)3-10(9)4-13(5-14)6-15-7-13/h2-3H,4,6-8H2,1H3.
What are the key properties of 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile?
3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile has a molecular weight of 231.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116930037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).