1,1-dichloroethene;prop-2-enenitrile;hydrochloride

C5H6Cl3N — CID 172700154

IUPAC1,1-dichloroethene;prop-2-enenitrile;hydrochloride
SMILESC=C(Cl)Cl.C=CC#N.Cl
InChIInChI=1S/C3H3N.C2H2Cl2.ClH/c1-2-3-4;1-2(3)4;/h2H,1H2;1H2;1H
InChIKeyCVUVCIGIPWWDJM-UHFFFAOYSA-N
MW186.47 g/mol
LogP3.05
Rot. Bonds

About 1,1-dichloroethene;prop-2-enenitrile;hydrochloride

1,1-dichloroethene;prop-2-enenitrile;hydrochloride (PubChem CID 172700154) has the molecular formula C5H6Cl3N and a molecular weight of 186.47 g/mol. Its IUPAC name is 1,1-dichloroethene;prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name1,1-dichloroethene;prop-2-enenitrile;hydrochloride
PubChem CID172700154
Molecular FormulaC5H6Cl3N
Molecular Weight186.47 g/mol
Exact Mass184.96
IUPAC Name1,1-dichloroethene;prop-2-enenitrile;hydrochloride
SMILESC=C(Cl)Cl.C=CC#N.Cl
InChIInChI=1S/C3H3N.C2H2Cl2.ClH/c1-2-3-4;1-2(3)4;/h2H,1H2;1H2;1H
InChIKeyCVUVCIGIPWWDJM-UHFFFAOYSA-N
XLogP3.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.47
LogP ≤ 53.05
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 1,1-dichloroethene;prop-2-enenitrile;hydrochloride?
The IUPAC name of 1,1-dichloroethene;prop-2-enenitrile;hydrochloride (CID 172700154) is 1,1-dichloroethene;prop-2-enenitrile;hydrochloride.
What is the SMILES notation for 1,1-dichloroethene;prop-2-enenitrile;hydrochloride?
The canonical SMILES for 1,1-dichloroethene;prop-2-enenitrile;hydrochloride is C=C(Cl)Cl.C=CC#N.Cl.
What is the InChIKey of 1,1-dichloroethene;prop-2-enenitrile;hydrochloride?
The InChIKey is CVUVCIGIPWWDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N.C2H2Cl2.ClH/c1-2-3-4;1-2(3)4;/h2H,1H2;1H2;1H.
What are the key properties of 1,1-dichloroethene;prop-2-enenitrile;hydrochloride?
1,1-dichloroethene;prop-2-enenitrile;hydrochloride has a molecular weight of 186.47 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethene;prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 172700154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).