trimethyl(2-oxoethyl)azanium chloride

C5H12ClNO — CID 2735510

IUPACtrimethyl(2-oxoethyl)azanium chloride
SMILESC[N+](C)(C)CC=O.[Cl-]
InChIInChI=1S/C5H12NO.ClH/c1-6(2,3)4-5-7;/h5H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyFSKVGWXINKZUKS-UHFFFAOYSA-M
MW137.61 g/mol
LogP-3.10
Rot. Bonds2

About trimethyl(2-oxoethyl)azanium chloride

trimethyl(2-oxoethyl)azanium chloride (PubChem CID 2735510) has the molecular formula C5H12ClNO and a molecular weight of 137.61 g/mol. Its IUPAC name is trimethyl(2-oxoethyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(2-oxoethyl)azanium chloride
PubChem CID2735510
Molecular FormulaC5H12ClNO
Molecular Weight137.61 g/mol
Exact Mass137.06
IUPAC Nametrimethyl(2-oxoethyl)azanium chloride
SMILESC[N+](C)(C)CC=O.[Cl-]
InChIInChI=1S/C5H12NO.ClH/c1-6(2,3)4-5-7;/h5H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyFSKVGWXINKZUKS-UHFFFAOYSA-M
XLogP-3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.61
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl(2-oxoethyl)azanium chloride?
The IUPAC name of trimethyl(2-oxoethyl)azanium chloride (CID 2735510) is trimethyl(2-oxoethyl)azanium chloride.
What is the SMILES notation for trimethyl(2-oxoethyl)azanium chloride?
The canonical SMILES for trimethyl(2-oxoethyl)azanium chloride is C[N+](C)(C)CC=O.[Cl-].
What is the InChIKey of trimethyl(2-oxoethyl)azanium chloride?
The InChIKey is FSKVGWXINKZUKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12NO.ClH/c1-6(2,3)4-5-7;/h5H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl(2-oxoethyl)azanium chloride?
trimethyl(2-oxoethyl)azanium chloride has a molecular weight of 137.61 g/mol, XLogP of -3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-oxoethyl)azanium chloride is sourced from PubChem (CID 2735510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).