6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

C12H13NO2 — CID 117291504

IUPAC6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCC(C)c1cc2c(cc1C#N)OCCO2
InChIInChI=1S/C12H13NO2/c1-8(2)10-6-12-11(5-9(10)7-13)14-3-4-15-12/h5-6,8H,3-4H2,1-2H3
InChIKeyVUHUUQVRQJXUND-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.45
Rot. Bonds1

About 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 117291504) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
PubChem CID117291504
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCC(C)c1cc2c(cc1C#N)OCCO2
InChIInChI=1S/C12H13NO2/c1-8(2)10-6-12-11(5-9(10)7-13)14-3-4-15-12/h5-6,8H,3-4H2,1-2H3
InChIKeyVUHUUQVRQJXUND-UHFFFAOYSA-N
XLogP2.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-propan-2-yl-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

7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117322689
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117281368
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
4,5-diethyl-2-propan-2-ylbenzonitrile
CID 71134969
5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117320984
1-(6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117345188
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile
CID 139402598

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 117291504) is 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is CC(C)c1cc2c(cc1C#N)OCCO2.
What is the InChIKey of 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is VUHUUQVRQJXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(2)10-6-12-11(5-9(10)7-13)14-3-4-15-12/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 117291504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).