2,2-dichloropropanoate;propan-2-ylazanium

C6H13Cl2NO2 — CID 517027

IUPAC2,2-dichloropropanoate;propan-2-ylazanium
SMILESCC(C)[NH3+].CC(Cl)(Cl)C(=O)[O-]
InChIInChI=1S/C3H4Cl2O2.C3H9N/c1-3(4,5)2(6)7;1-3(2)4/h1H3,(H,6,7);3H,4H2,1-2H3
InChIKeyAIKRBIXAWGYDJG-UHFFFAOYSA-N
MW202.08 g/mol
LogP-0.43
Rot. Bonds1

About 2,2-dichloropropanoate;propan-2-ylazanium

2,2-dichloropropanoate;propan-2-ylazanium (PubChem CID 517027) has the molecular formula C6H13Cl2NO2 and a molecular weight of 202.08 g/mol. Its IUPAC name is 2,2-dichloropropanoate;propan-2-ylazanium.

Molecular Properties

Compound Name2,2-dichloropropanoate;propan-2-ylazanium
PubChem CID517027
Molecular FormulaC6H13Cl2NO2
Molecular Weight202.08 g/mol
Exact Mass201.03
IUPAC Name2,2-dichloropropanoate;propan-2-ylazanium
SMILESCC(C)[NH3+].CC(Cl)(Cl)C(=O)[O-]
InChIInChI=1S/C3H4Cl2O2.C3H9N/c1-3(4,5)2(6)7;1-3(2)4/h1H3,(H,6,7);3H,4H2,1-2H3
InChIKeyAIKRBIXAWGYDJG-UHFFFAOYSA-N
XLogP-0.43
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.08
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium 2,2-dichloropropanoate
CID 22770171
propan-2-ylazanium acetate
CID 22623609
2,3-dihydroxybutanedioate;bis(propan-2-ylazanium)
CID 139301413
2,2,2-trichloroacetate acetate
CID 22770169
1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate
CID 87355573
strontium bis(2,2,2-trichloroacetate)
CID 161000929
iodanium 2,2-dimethylpropanoate
CID 172810367
potassium 2,2-dimethylpropanoate
CID 23662159
2,2-dimethylpropanoate;palladium
CID 146681285
europium(3+);tris(2,2,2-trichloroacetate)
CID 15799698
silver 2,2,2-trichloroacetate
CID 22311595
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropropanoate;propan-2-ylazanium?
The IUPAC name of 2,2-dichloropropanoate;propan-2-ylazanium (CID 517027) is 2,2-dichloropropanoate;propan-2-ylazanium.
What is the SMILES notation for 2,2-dichloropropanoate;propan-2-ylazanium?
The canonical SMILES for 2,2-dichloropropanoate;propan-2-ylazanium is CC(C)[NH3+].CC(Cl)(Cl)C(=O)[O-].
What is the InChIKey of 2,2-dichloropropanoate;propan-2-ylazanium?
The InChIKey is AIKRBIXAWGYDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2O2.C3H9N/c1-3(4,5)2(6)7;1-3(2)4/h1H3,(H,6,7);3H,4H2,1-2H3.
What are the key properties of 2,2-dichloropropanoate;propan-2-ylazanium?
2,2-dichloropropanoate;propan-2-ylazanium has a molecular weight of 202.08 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloropropanoate;propan-2-ylazanium is sourced from PubChem (CID 517027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).