3,3-dichloro-3-(oxolan-2-yl)propanenitrile

C7H9Cl2NO — CID 18800955

IUPAC3,3-dichloro-3-(oxolan-2-yl)propanenitrile
SMILESN#CCC(Cl)(Cl)C1CCCO1
InChIInChI=1S/C7H9Cl2NO/c8-7(9,3-4-10)6-2-1-5-11-6/h6H,1-3,5H2
InChIKeyZPVJAPUKEVCLGT-UHFFFAOYSA-N
MW194.06 g/mol
LogP2.25
Rot. Bonds2

About 3,3-dichloro-3-(oxolan-2-yl)propanenitrile

3,3-dichloro-3-(oxolan-2-yl)propanenitrile (PubChem CID 18800955) has the molecular formula C7H9Cl2NO and a molecular weight of 194.06 g/mol. Its IUPAC name is 3,3-dichloro-3-(oxolan-2-yl)propanenitrile.

Molecular Properties

Compound Name3,3-dichloro-3-(oxolan-2-yl)propanenitrile
PubChem CID18800955
Molecular FormulaC7H9Cl2NO
Molecular Weight194.06 g/mol
Exact Mass193.01
IUPAC Name3,3-dichloro-3-(oxolan-2-yl)propanenitrile
SMILESN#CCC(Cl)(Cl)C1CCCO1
InChIInChI=1S/C7H9Cl2NO/c8-7(9,3-4-10)6-2-1-5-11-6/h6H,1-3,5H2
InChIKeyZPVJAPUKEVCLGT-UHFFFAOYSA-N
XLogP2.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.06
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3-dichloro-3-(oxolan-2-yl)propanenitrile?
The IUPAC name of 3,3-dichloro-3-(oxolan-2-yl)propanenitrile (CID 18800955) is 3,3-dichloro-3-(oxolan-2-yl)propanenitrile.
What is the SMILES notation for 3,3-dichloro-3-(oxolan-2-yl)propanenitrile?
The canonical SMILES for 3,3-dichloro-3-(oxolan-2-yl)propanenitrile is N#CCC(Cl)(Cl)C1CCCO1.
What is the InChIKey of 3,3-dichloro-3-(oxolan-2-yl)propanenitrile?
The InChIKey is ZPVJAPUKEVCLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2NO/c8-7(9,3-4-10)6-2-1-5-11-6/h6H,1-3,5H2.
What are the key properties of 3,3-dichloro-3-(oxolan-2-yl)propanenitrile?
3,3-dichloro-3-(oxolan-2-yl)propanenitrile has a molecular weight of 194.06 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-3-(oxolan-2-yl)propanenitrile is sourced from PubChem (CID 18800955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).