trimethyl(3-oxoprop-1-enyl)azanium

C6H12NO+ — CID 85439010

IUPACtrimethyl(3-oxoprop-1-enyl)azanium
SMILESC[N+](C)(C)C=CC=O
InChIInChI=1S/C6H12NO/c1-7(2,3)5-4-6-8/h4-6H,1-3H3/q+1
InChIKeyWLXRXFINOSGKML-UHFFFAOYSA-N
MW114.17 g/mol
LogP0.41
Rot. Bonds2

About trimethyl(3-oxoprop-1-enyl)azanium

trimethyl(3-oxoprop-1-enyl)azanium (PubChem CID 85439010) has the molecular formula C6H12NO+ and a molecular weight of 114.17 g/mol. Its IUPAC name is trimethyl(3-oxoprop-1-enyl)azanium.

Molecular Properties

Compound Nametrimethyl(3-oxoprop-1-enyl)azanium
PubChem CID85439010
Molecular FormulaC6H12NO+
Molecular Weight114.17 g/mol
Exact Mass114.09
IUPAC Nametrimethyl(3-oxoprop-1-enyl)azanium
SMILESC[N+](C)(C)C=CC=O
InChIInChI=1S/C6H12NO/c1-7(2,3)5-4-6-8/h4-6H,1-3H3/q+1
InChIKeyWLXRXFINOSGKML-UHFFFAOYSA-N
XLogP0.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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(3-oxoprop-1-enyl)azanium?
The IUPAC name of trimethyl(3-oxoprop-1-enyl)azanium (CID 85439010) is trimethyl(3-oxoprop-1-enyl)azanium.
What is the SMILES notation for trimethyl(3-oxoprop-1-enyl)azanium?
The canonical SMILES for trimethyl(3-oxoprop-1-enyl)azanium is C[N+](C)(C)C=CC=O.
What is the InChIKey of trimethyl(3-oxoprop-1-enyl)azanium?
The InChIKey is WLXRXFINOSGKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO/c1-7(2,3)5-4-6-8/h4-6H,1-3H3/q+1.
What are the key properties of trimethyl(3-oxoprop-1-enyl)azanium?
trimethyl(3-oxoprop-1-enyl)azanium has a molecular weight of 114.17 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-oxoprop-1-enyl)azanium is sourced from PubChem (CID 85439010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).