3,3-dichloroprop-2-enenitrile

C3HCl2N — CID 11535554

IUPAC3,3-dichloroprop-2-enenitrile
SMILESN#CC=C(Cl)Cl
InChIInChI=1S/C3HCl2N/c4-3(5)1-2-6/h1H
InChIKeyKUOHXNJVGHDRIZ-UHFFFAOYSA-N
MW121.95 g/mol
LogP1.83
Rot. Bonds

About 3,3-dichloroprop-2-enenitrile

3,3-dichloroprop-2-enenitrile (PubChem CID 11535554) has the molecular formula C3HCl2N and a molecular weight of 121.95 g/mol. Its IUPAC name is 3,3-dichloroprop-2-enenitrile.

Molecular Properties

Compound Name3,3-dichloroprop-2-enenitrile
PubChem CID11535554
Molecular FormulaC3HCl2N
Molecular Weight121.95 g/mol
Exact Mass120.95
IUPAC Name3,3-dichloroprop-2-enenitrile
SMILESN#CC=C(Cl)Cl
InChIInChI=1S/C3HCl2N/c4-3(5)1-2-6/h1H
InChIKeyKUOHXNJVGHDRIZ-UHFFFAOYSA-N
XLogP1.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.95
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloroprop-2-enenitrile?
The IUPAC name of 3,3-dichloroprop-2-enenitrile (CID 11535554) is 3,3-dichloroprop-2-enenitrile.
What is the SMILES notation for 3,3-dichloroprop-2-enenitrile?
The canonical SMILES for 3,3-dichloroprop-2-enenitrile is N#CC=C(Cl)Cl.
What is the InChIKey of 3,3-dichloroprop-2-enenitrile?
The InChIKey is KUOHXNJVGHDRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HCl2N/c4-3(5)1-2-6/h1H.
What are the key properties of 3,3-dichloroprop-2-enenitrile?
3,3-dichloroprop-2-enenitrile has a molecular weight of 121.95 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloroprop-2-enenitrile is sourced from PubChem (CID 11535554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).