3,3-dichloropropanenitrile

C3H3Cl2N — CID 18537751

IUPAC3,3-dichloropropanenitrile
SMILESN#CCC(Cl)Cl
InChIInChI=1S/C3H3Cl2N/c4-3(5)1-2-6/h3H,1H2
InChIKeyYISPXONEJASRSG-UHFFFAOYSA-N
MW123.97 g/mol
LogP1.70
Rot. Bonds1

About 3,3-dichloropropanenitrile

3,3-dichloropropanenitrile (PubChem CID 18537751) has the molecular formula C3H3Cl2N and a molecular weight of 123.97 g/mol. Its IUPAC name is 3,3-dichloropropanenitrile.

Molecular Properties

Compound Name3,3-dichloropropanenitrile
PubChem CID18537751
Molecular FormulaC3H3Cl2N
Molecular Weight123.97 g/mol
Exact Mass122.96
IUPAC Name3,3-dichloropropanenitrile
SMILESN#CCC(Cl)Cl
InChIInChI=1S/C3H3Cl2N/c4-3(5)1-2-6/h3H,1H2
InChIKeyYISPXONEJASRSG-UHFFFAOYSA-N
XLogP1.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.97
LogP ≤ 51.70
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 3,3-dichloropropanenitrile?
The IUPAC name of 3,3-dichloropropanenitrile (CID 18537751) is 3,3-dichloropropanenitrile.
What is the SMILES notation for 3,3-dichloropropanenitrile?
The canonical SMILES for 3,3-dichloropropanenitrile is N#CCC(Cl)Cl.
What is the InChIKey of 3,3-dichloropropanenitrile?
The InChIKey is YISPXONEJASRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl2N/c4-3(5)1-2-6/h3H,1H2.
What are the key properties of 3,3-dichloropropanenitrile?
3,3-dichloropropanenitrile has a molecular weight of 123.97 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloropropanenitrile is sourced from PubChem (CID 18537751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).