2-(trideuteriomethoxy)benzonitrile

C8H7NO — CID 155291874

IUPAC2-(trideuteriomethoxy)benzonitrile
SMILES[2H]C([2H])([2H])Oc1ccccc1C#N
InChIInChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3/i1D3
InChIKeyFSTPMFASNVISBU-FIBGUPNXSA-N
MW136.17 g/mol
LogP1.57
Rot. Bonds2

About 2-(trideuteriomethoxy)benzonitrile

2-(trideuteriomethoxy)benzonitrile (PubChem CID 155291874) has the molecular formula C8H7NO and a molecular weight of 136.17 g/mol. Its IUPAC name is 2-(trideuteriomethoxy)benzonitrile.

Molecular Properties

Compound Name2-(trideuteriomethoxy)benzonitrile
PubChem CID155291874
Molecular FormulaC8H7NO
Molecular Weight136.17 g/mol
Exact Mass136.07
IUPAC Name2-(trideuteriomethoxy)benzonitrile
SMILES[2H]C([2H])([2H])Oc1ccccc1C#N
InChIInChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3/i1D3
InChIKeyFSTPMFASNVISBU-FIBGUPNXSA-N
XLogP1.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-cyanophenoxy)benzonitrile
CID 13435570
(2-cyanophenyl) hypoiodite
CID 154315791
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(methoxymethoxy)benzonitrile
CID 10352018
2-(1-cyanoethoxy)benzonitrile
CID 60644293
1-chloro-2-(trideuteriomethoxy)benzene
CID 162343627
2-(cyanomethoxy)benzonitrile
CID 4156437
ethane;propane;2-propan-2-yloxybenzonitrile
CID 145341858
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102074899

Frequently Asked Questions

What is the IUPAC name of 2-(trideuteriomethoxy)benzonitrile?
The IUPAC name of 2-(trideuteriomethoxy)benzonitrile (CID 155291874) is 2-(trideuteriomethoxy)benzonitrile.
What is the SMILES notation for 2-(trideuteriomethoxy)benzonitrile?
The canonical SMILES for 2-(trideuteriomethoxy)benzonitrile is [2H]C([2H])([2H])Oc1ccccc1C#N.
What is the InChIKey of 2-(trideuteriomethoxy)benzonitrile?
The InChIKey is FSTPMFASNVISBU-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3/i1D3.
What are the key properties of 2-(trideuteriomethoxy)benzonitrile?
2-(trideuteriomethoxy)benzonitrile has a molecular weight of 136.17 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trideuteriomethoxy)benzonitrile is sourced from PubChem (CID 155291874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).