2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile

C10H9NO2 — CID 84766833

IUPAC2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCc1c(CC#N)ccc2c1OCO2
InChIInChI=1S/C10H9NO2/c1-7-8(4-5-11)2-3-9-10(7)13-6-12-9/h2-3H,4,6H2,1H3
InChIKeyOGRHOYMDQZSBCK-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.79
Rot. Bonds1

About 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile

2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 84766833) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID84766833
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCc1c(CC#N)ccc2c1OCO2
InChIInChI=1S/C10H9NO2/c1-7-8(4-5-11)2-3-9-10(7)13-6-12-9/h2-3H,4,6H2,1H3
InChIKeyOGRHOYMDQZSBCK-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile 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

2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84780937
4,5-dimethyl-1,3-benzodioxole
CID 12958464
N-methyl-1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 84664778
2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
CID 84779364
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
1-(4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84657265
5-methyl-6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 126703124
2-(3-hydroxy-2,4-dimethylphenyl)acetonitrile
CID 117276124
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetonitrile
CID 82084841
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetonitrile
CID 70190784

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile (CID 84766833) is 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile is Cc1c(CC#N)ccc2c1OCO2.
What is the InChIKey of 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is OGRHOYMDQZSBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-8(4-5-11)2-3-9-10(7)13-6-12-9/h2-3H,4,6H2,1H3.
What are the key properties of 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile?
2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 175.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 84766833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).