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

C9H7NO2 — CID 140863830

IUPAC2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile
SMILES[2H]C1([2H])Oc2ccc(CC#N)cc2O1
InChIInChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2/i6D2
InChIKeyZQPBOYASBNAXOZ-NCYHJHSESA-N
MW163.17 g/mol
LogP1.48
Rot. Bonds1

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

2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 140863830) has the molecular formula C9H7NO2 and a molecular weight of 163.17 g/mol. Its IUPAC name is 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID140863830
Molecular FormulaC9H7NO2
Molecular Weight163.17 g/mol
Exact Mass163.06
IUPAC Name2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile
SMILES[2H]C1([2H])Oc2ccc(CC#N)cc2O1
InChIInChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2/i6D2
InChIKeyZQPBOYASBNAXOZ-NCYHJHSESA-N
XLogP1.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile
CID 84785246
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
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-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]acetonitrile
CID 117001960
2-[(4R)-4-amino-3,4-dihydro-2H-chromen-6-yl]acetonitrile
CID 130700557
5-pent-2-ynyl-1,3-benzodioxole
CID 175908044
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane
CID 161130958
3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile
CID 102624278

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile (CID 140863830) is 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile is [2H]C1([2H])Oc2ccc(CC#N)cc2O1.
What is the InChIKey of 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is ZQPBOYASBNAXOZ-NCYHJHSESA-N. The full InChI is InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2/i6D2.
What are the key properties of 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile?
2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 163.17 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 140863830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).