2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile

C13H15NO2 — CID 84785246

IUPAC2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile
SMILESCC1(C)COc2ccc(CC#N)cc2OC1
InChIInChI=1S/C13H15NO2/c1-13(2)8-15-11-4-3-10(5-6-14)7-12(11)16-9-13/h3-4,7H,5,8-9H2,1-2H3
InChIKeyRTZFLJZVRPRHQK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.55
Rot. Bonds1

About 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile

2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile (PubChem CID 84785246) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile
PubChem CID84785246
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile
SMILESCC1(C)COc2ccc(CC#N)cc2OC1
InChIInChI=1S/C13H15NO2/c1-13(2)8-15-11-4-3-10(5-6-14)7-12(11)16-9-13/h3-4,7H,5,8-9H2,1-2H3
InChIKeyRTZFLJZVRPRHQK-UHFFFAOYSA-N
XLogP2.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile
CID 140863830
3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343367
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile
CID 159018024
2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 130349818
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
7-[2-(4-ethoxyphenyl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 11347839
2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole
CID 91066523
5-pent-2-ynyl-1,3-benzodioxole
CID 175908044
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]acetonitrile
CID 117001960

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile?
The IUPAC name of 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile (CID 84785246) is 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile.
What is the SMILES notation for 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile?
The canonical SMILES for 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile is CC1(C)COc2ccc(CC#N)cc2OC1.
What is the InChIKey of 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile?
The InChIKey is RTZFLJZVRPRHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2)8-15-11-4-3-10(5-6-14)7-12(11)16-9-13/h3-4,7H,5,8-9H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile?
2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile is sourced from PubChem (CID 84785246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).