oxo-[2-(2-oxoethyl)phenyl]azanium

C8H8NO2+ — CID 164775113

IUPACoxo-[2-(2-oxoethyl)phenyl]azanium
SMILESO=CCc1ccccc1[NH+]=O
InChIInChI=1S/C8H7NO2/c10-6-5-7-3-1-2-4-8(7)9-11/h1-4,6H,5H2/p+1
InChIKeyJEUMMMXOAFFJHP-UHFFFAOYSA-O
MW150.16 g/mol
LogP-0.09
Rot. Bonds3

About oxo-[2-(2-oxoethyl)phenyl]azanium

oxo-[2-(2-oxoethyl)phenyl]azanium (PubChem CID 164775113) has the molecular formula C8H8NO2+ and a molecular weight of 150.16 g/mol. Its IUPAC name is oxo-[2-(2-oxoethyl)phenyl]azanium.

Molecular Properties

Compound Nameoxo-[2-(2-oxoethyl)phenyl]azanium
PubChem CID164775113
Molecular FormulaC8H8NO2+
Molecular Weight150.16 g/mol
Exact Mass150.05
IUPAC Nameoxo-[2-(2-oxoethyl)phenyl]azanium
SMILESO=CCc1ccccc1[NH+]=O
InChIInChI=1S/C8H7NO2/c10-6-5-7-3-1-2-4-8(7)9-11/h1-4,6H,5H2/p+1
InChIKeyJEUMMMXOAFFJHP-UHFFFAOYSA-O
XLogP-0.09
TPSA48.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxo-[2-(2-oxoethyl)phenyl]azanium?
The IUPAC name of oxo-[2-(2-oxoethyl)phenyl]azanium (CID 164775113) is oxo-[2-(2-oxoethyl)phenyl]azanium.
What is the SMILES notation for oxo-[2-(2-oxoethyl)phenyl]azanium?
The canonical SMILES for oxo-[2-(2-oxoethyl)phenyl]azanium is O=CCc1ccccc1[NH+]=O.
What is the InChIKey of oxo-[2-(2-oxoethyl)phenyl]azanium?
The InChIKey is JEUMMMXOAFFJHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7NO2/c10-6-5-7-3-1-2-4-8(7)9-11/h1-4,6H,5H2/p+1.
What are the key properties of oxo-[2-(2-oxoethyl)phenyl]azanium?
oxo-[2-(2-oxoethyl)phenyl]azanium has a molecular weight of 150.16 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[2-(2-oxoethyl)phenyl]azanium is sourced from PubChem (CID 164775113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).