5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

C11H11NO2 — CID 117281368

IUPAC5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCc1c(C#N)cc2c(c1C)OCCO2
InChIInChI=1S/C11H11NO2/c1-7-8(2)11-10(5-9(7)6-12)13-3-4-14-11/h5H,3-4H2,1-2H3
InChIKeyPPGVRSNHIMRKRD-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.95
Rot. Bonds

About 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 117281368) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
PubChem CID117281368
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCc1c(C#N)cc2c(c1C)OCCO2
InChIInChI=1S/C11H11NO2/c1-7-8(2)11-10(5-9(7)6-12)13-3-4-14-11/h5H,3-4H2,1-2H3
InChIKeyPPGVRSNHIMRKRD-UHFFFAOYSA-N
XLogP1.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-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

5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117320984
7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
CID 139502379
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117320977
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117291504
2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
CID 117423660
6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117322689
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862
O-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117298626
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetic acid
CID 117344307
O-[2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117319860
7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
CID 117284928
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-amine
CID 117392732

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 117281368) is 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is Cc1c(C#N)cc2c(c1C)OCCO2.
What is the InChIKey of 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is PPGVRSNHIMRKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7-8(2)11-10(5-9(7)6-12)13-3-4-14-11/h5H,3-4H2,1-2H3.
What are the key properties of 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 117281368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).