2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile

C21H18N2O4 — CID 159018024

IUPAC2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc3c(c2)OCO3)CCC1.N#CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO2.C9H7NO2/c13-7-12(4-1-5-12)9-2-3-10-11(6-9)15-8-14-10;10-4-3-7-1-2-8-9(5-7)12-6-11-8/h2-3,6H,1,4-5,8H2;1-2,5H,3,6H2
InChIKeyJTIGOXKIDPUELS-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.84
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile

2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile (PubChem CID 159018024) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile
PubChem CID159018024
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc3c(c2)OCO3)CCC1.N#CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO2.C9H7NO2/c13-7-12(4-1-5-12)9-2-3-10-11(6-9)15-8-14-10;10-4-3-7-1-2-8-9(5-7)12-6-11-8/h2-3,6H,1,4-5,8H2;1-2,5H,3,6H2
InChIKeyJTIGOXKIDPUELS-UHFFFAOYSA-N
XLogP3.84
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile
CID 54471078
2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile
CID 140863830
2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile
CID 84785246
1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile
CID 65016806
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336
2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile
CID 102624278
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
5-pent-2-ynyl-1,3-benzodioxole
CID 175908044
1-[4-(2-hydroxyethyl)phenyl]cyclobutane-1-carbonitrile
CID 84776318

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile (CID 159018024) is 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile is N#CC1(c2ccc3c(c2)OCO3)CCC1.N#CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile?
The InChIKey is JTIGOXKIDPUELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.C9H7NO2/c13-7-12(4-1-5-12)9-2-3-10-11(6-9)15-8-14-10;10-4-3-7-1-2-8-9(5-7)12-6-11-8/h2-3,6H,1,4-5,8H2;1-2,5H,3,6H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile?
2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile has a molecular weight of 362.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 159018024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).