diethyl(2-prop-2-enoyloxyethylidene)azanium

C9H16NO2+ — CID 6454666

IUPACdiethyl(2-prop-2-enoyloxyethylidene)azanium
SMILESC=CC(=O)OCC=[N+](CC)CC
InChIInChI=1S/C9H16NO2/c1-4-9(11)12-8-7-10(5-2)6-3/h4,7H,1,5-6,8H2,2-3H3/q+1
InChIKeyQYGUJTLYXKDXLI-UHFFFAOYSA-N
MW170.23 g/mol
LogP0.84
Rot. Bonds5

About diethyl(2-prop-2-enoyloxyethylidene)azanium

diethyl(2-prop-2-enoyloxyethylidene)azanium (PubChem CID 6454666) has the molecular formula C9H16NO2+ and a molecular weight of 170.23 g/mol. Its IUPAC name is diethyl(2-prop-2-enoyloxyethylidene)azanium.

Molecular Properties

Compound Namediethyl(2-prop-2-enoyloxyethylidene)azanium
PubChem CID6454666
Molecular FormulaC9H16NO2+
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Namediethyl(2-prop-2-enoyloxyethylidene)azanium
SMILESC=CC(=O)OCC=[N+](CC)CC
InChIInChI=1S/C9H16NO2/c1-4-9(11)12-8-7-10(5-2)6-3/h4,7H,1,5-6,8H2,2-3H3/q+1
InChIKeyQYGUJTLYXKDXLI-UHFFFAOYSA-N
XLogP0.84
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 diethyl(2-prop-2-enoyloxyethylidene)azanium?
The IUPAC name of diethyl(2-prop-2-enoyloxyethylidene)azanium (CID 6454666) is diethyl(2-prop-2-enoyloxyethylidene)azanium.
What is the SMILES notation for diethyl(2-prop-2-enoyloxyethylidene)azanium?
The canonical SMILES for diethyl(2-prop-2-enoyloxyethylidene)azanium is C=CC(=O)OCC=[N+](CC)CC.
What is the InChIKey of diethyl(2-prop-2-enoyloxyethylidene)azanium?
The InChIKey is QYGUJTLYXKDXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO2/c1-4-9(11)12-8-7-10(5-2)6-3/h4,7H,1,5-6,8H2,2-3H3/q+1.
What are the key properties of diethyl(2-prop-2-enoyloxyethylidene)azanium?
diethyl(2-prop-2-enoyloxyethylidene)azanium has a molecular weight of 170.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(2-prop-2-enoyloxyethylidene)azanium is sourced from PubChem (CID 6454666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).