acetyl-ethenyl-methyl-phenylazanium

C11H14NO+ — CID 67481745

IUPACacetyl-ethenyl-methyl-phenylazanium
SMILESC=C[N+](C)(C(C)=O)c1ccccc1
InChIInChI=1S/C11H14NO/c1-4-12(3,10(2)13)11-8-6-5-7-9-11/h4-9H,1H2,2-3H3/q+1
InChIKeyOFGWJUHRXVSTDJ-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.31
Rot. Bonds2

About acetyl-ethenyl-methyl-phenylazanium

acetyl-ethenyl-methyl-phenylazanium (PubChem CID 67481745) has the molecular formula C11H14NO+ and a molecular weight of 176.24 g/mol. Its IUPAC name is acetyl-ethenyl-methyl-phenylazanium.

Molecular Properties

Compound Nameacetyl-ethenyl-methyl-phenylazanium
PubChem CID67481745
Molecular FormulaC11H14NO+
Molecular Weight176.24 g/mol
Exact Mass176.11
IUPAC Nameacetyl-ethenyl-methyl-phenylazanium
SMILESC=C[N+](C)(C(C)=O)c1ccccc1
InChIInChI=1S/C11H14NO/c1-4-12(3,10(2)13)11-8-6-5-7-9-11/h4-9H,1H2,2-3H3/q+1
InChIKeyOFGWJUHRXVSTDJ-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl-ethenyl-methyl-phenylazanium?
The IUPAC name of acetyl-ethenyl-methyl-phenylazanium (CID 67481745) is acetyl-ethenyl-methyl-phenylazanium.
What is the SMILES notation for acetyl-ethenyl-methyl-phenylazanium?
The canonical SMILES for acetyl-ethenyl-methyl-phenylazanium is C=C[N+](C)(C(C)=O)c1ccccc1.
What is the InChIKey of acetyl-ethenyl-methyl-phenylazanium?
The InChIKey is OFGWJUHRXVSTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO/c1-4-12(3,10(2)13)11-8-6-5-7-9-11/h4-9H,1H2,2-3H3/q+1.
What are the key properties of acetyl-ethenyl-methyl-phenylazanium?
acetyl-ethenyl-methyl-phenylazanium has a molecular weight of 176.24 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-ethenyl-methyl-phenylazanium is sourced from PubChem (CID 67481745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).