2-chloro-2,2-dideuterioacetonitrile

C2H2ClN — CID 15618317

IUPAC2-chloro-2,2-dideuterioacetonitrile
SMILES[2H]C([2H])(Cl)C#N
InChIInChI=1S/C2H2ClN/c3-1-2-4/h1H2/i1D2
InChIKeyRENMDAKOXSCIGH-DICFDUPASA-N
MW77.51 g/mol
LogP0.75
Rot. Bonds

About 2-chloro-2,2-dideuterioacetonitrile

2-chloro-2,2-dideuterioacetonitrile (PubChem CID 15618317) has the molecular formula C2H2ClN and a molecular weight of 77.51 g/mol. Its IUPAC name is 2-chloro-2,2-dideuterioacetonitrile.

Molecular Properties

Compound Name2-chloro-2,2-dideuterioacetonitrile
PubChem CID15618317
Molecular FormulaC2H2ClN
Molecular Weight77.51 g/mol
Exact Mass77.00
IUPAC Name2-chloro-2,2-dideuterioacetonitrile
SMILES[2H]C([2H])(Cl)C#N
InChIInChI=1S/C2H2ClN/c3-1-2-4/h1H2/i1D2
InChIKeyRENMDAKOXSCIGH-DICFDUPASA-N
XLogP0.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.51
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-dideuterioacetonitrile?
The IUPAC name of 2-chloro-2,2-dideuterioacetonitrile (CID 15618317) is 2-chloro-2,2-dideuterioacetonitrile.
What is the SMILES notation for 2-chloro-2,2-dideuterioacetonitrile?
The canonical SMILES for 2-chloro-2,2-dideuterioacetonitrile is [2H]C([2H])(Cl)C#N.
What is the InChIKey of 2-chloro-2,2-dideuterioacetonitrile?
The InChIKey is RENMDAKOXSCIGH-DICFDUPASA-N. The full InChI is InChI=1S/C2H2ClN/c3-1-2-4/h1H2/i1D2.
What are the key properties of 2-chloro-2,2-dideuterioacetonitrile?
2-chloro-2,2-dideuterioacetonitrile has a molecular weight of 77.51 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-dideuterioacetonitrile is sourced from PubChem (CID 15618317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).