dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride

C7H14ClNO — CID 164883674

IUPACdimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
SMILESC=C(C)C(=O)C[NH+](C)C.[Cl-]
InChIInChI=1S/C7H13NO.ClH/c1-6(2)7(9)5-8(3)4;/h1,5H2,2-4H3;1H
InChIKeyAUDAEQRPJBBTBD-UHFFFAOYSA-N
MW163.65 g/mol
LogP-3.72
Rot. Bonds3

About dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride

dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride (PubChem CID 164883674) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
PubChem CID164883674
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Namedimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
SMILESC=C(C)C(=O)C[NH+](C)C.[Cl-]
InChIInChI=1S/C7H13NO.ClH/c1-6(2)7(9)5-8(3)4;/h1,5H2,2-4H3;1H
InChIKeyAUDAEQRPJBBTBD-UHFFFAOYSA-N
XLogP-3.72
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 5-3.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
CID 86692169
Methacryl aminopropyltrimethylammonium chloride
CID 87310070
3-Methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
CID 116588575
1-(Methylamino)-3-(trifluoromethyl)but-3-en-2-one
CID 130564994
1-Amino-3-methylbut-3-en-2-one;hydrochloride
CID 13401734
1-(Dimethylamino)-3-methylbut-3-en-2-one
CID 18730264
Trimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
CID 20231507
3-Methyl-1-(propylamino)but-3-en-2-one
CID 54363141
4-Methyl-1,2-dihydropyrrol-3-one
CID 57956261
Dimethyl-(3-methyl-2-oxobut-3-enyl)-propylazanium chloride
CID 87803315
3-Methyl-1-(methylamino)but-3-en-2-one
CID 116553742
1-(Butylamino)-3-methylbut-3-en-2-one
CID 123346111

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
The IUPAC name of dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride (CID 164883674) is dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride.
What is the SMILES notation for dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
The canonical SMILES for dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride is C=C(C)C(=O)C[NH+](C)C.[Cl-].
What is the InChIKey of dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
The InChIKey is AUDAEQRPJBBTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.ClH/c1-6(2)7(9)5-8(3)4;/h1,5H2,2-4H3;1H.
What are the key properties of dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride?
dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride has a molecular weight of 163.65 g/mol, XLogP of -3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride is sourced from PubChem (CID 164883674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).