2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile

C13H13NO2 — CID 54471078

IUPAC2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile
SMILESN#CCC1(c2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C13H13NO2/c14-7-6-13(4-1-5-13)10-2-3-11-12(8-10)16-9-15-11/h2-3,8H,1,4-6,9H2
InChIKeyXIKJIICTJKUPBD-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.75
Rot. Bonds2

About 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile

2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile (PubChem CID 54471078) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile
PubChem CID54471078
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile
SMILESN#CCC1(c2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C13H13NO2/c14-7-6-13(4-1-5-13)10-2-3-11-12(8-10)16-9-15-11/h2-3,8H,1,4-6,9H2
InChIKeyXIKJIICTJKUPBD-UHFFFAOYSA-N
XLogP2.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile (CID 54471078) is 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile is N#CCC1(c2ccc3c(c2)OCO3)CCC1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile?
The InChIKey is XIKJIICTJKUPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c14-7-6-13(4-1-5-13)10-2-3-11-12(8-10)16-9-15-11/h2-3,8H,1,4-6,9H2.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile?
2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile is sourced from PubChem (CID 54471078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).