3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride

C5H8Cl3N — CID 11019621

IUPAC3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride
SMILESC[N+](C)=CC=C(Cl)Cl.[Cl-]
InChIInChI=1S/C5H8Cl2N.ClH/c1-8(2)4-3-5(6)7;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyMYHWXKITBMKDAL-UHFFFAOYSA-M
MW188.49 g/mol
LogP-1.35
Rot. Bonds1

About 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride

3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride (PubChem CID 11019621) has the molecular formula C5H8Cl3N and a molecular weight of 188.49 g/mol. Its IUPAC name is 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride.

Molecular Properties

Compound Name3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride
PubChem CID11019621
Molecular FormulaC5H8Cl3N
Molecular Weight188.49 g/mol
Exact Mass186.97
IUPAC Name3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride
SMILESC[N+](C)=CC=C(Cl)Cl.[Cl-]
InChIInChI=1S/C5H8Cl2N.ClH/c1-8(2)4-3-5(6)7;/h3-4H,1-2H3;1H/q+1;/p-1
InChIKeyMYHWXKITBMKDAL-UHFFFAOYSA-M
XLogP-1.35
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.49
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride?
The IUPAC name of 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride (CID 11019621) is 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride.
What is the SMILES notation for 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride?
The canonical SMILES for 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride is C[N+](C)=CC=C(Cl)Cl.[Cl-].
What is the InChIKey of 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride?
The InChIKey is MYHWXKITBMKDAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8Cl2N.ClH/c1-8(2)4-3-5(6)7;/h3-4H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride?
3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride has a molecular weight of 188.49 g/mol, XLogP of -1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloroprop-2-enylidene(dimethyl)azanium chloride is sourced from PubChem (CID 11019621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).