2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile

C10H9NO2 — CID 130349818

IUPAC2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCC1Oc2ccc(CC#N)cc2O1
InChIInChI=1S/C10H9NO2/c1-7-12-9-3-2-8(4-5-11)6-10(9)13-7/h2-3,6-7H,4H2,1H3
InChIKeyBEGDNGSUHYOXMS-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.87
Rot. Bonds1

About 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile

2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 130349818) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID130349818
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCC1Oc2ccc(CC#N)cc2O1
InChIInChI=1S/C10H9NO2/c1-7-12-9-3-2-8(4-5-11)6-10(9)13-7/h2-3,6-7H,4H2,1H3
InChIKeyBEGDNGSUHYOXMS-UHFFFAOYSA-N
XLogP1.87
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile (CID 130349818) is 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile is CC1Oc2ccc(CC#N)cc2O1.
What is the InChIKey of 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is BEGDNGSUHYOXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-12-9-3-2-8(4-5-11)6-10(9)13-7/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile?
2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 175.19 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 130349818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).