diacetyloxy(oxo)azanium

C4H6NO5+ — CID 57040694

IUPACdiacetyloxy(oxo)azanium
SMILESCC(=O)O[N+](=O)OC(C)=O
InChIInChI=1S/C4H6NO5/c1-3(6)9-5(8)10-4(2)7/h1-2H3/q+1
InChIKeyCQECINKVQDYCAY-UHFFFAOYSA-N
MW148.09 g/mol
LogP-0.28
Rot. Bonds2

About diacetyloxy(oxo)azanium

diacetyloxy(oxo)azanium (PubChem CID 57040694) has the molecular formula C4H6NO5+ and a molecular weight of 148.09 g/mol. Its IUPAC name is diacetyloxy(oxo)azanium.

Molecular Properties

Compound Namediacetyloxy(oxo)azanium
PubChem CID57040694
Molecular FormulaC4H6NO5+
Molecular Weight148.09 g/mol
Exact Mass148.02
IUPAC Namediacetyloxy(oxo)azanium
SMILESCC(=O)O[N+](=O)OC(C)=O
InChIInChI=1S/C4H6NO5/c1-3(6)9-5(8)10-4(2)7/h1-2H3/q+1
InChIKeyCQECINKVQDYCAY-UHFFFAOYSA-N
XLogP-0.28
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.09
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diacetyloxy(oxo)azanium?
The IUPAC name of diacetyloxy(oxo)azanium (CID 57040694) is diacetyloxy(oxo)azanium.
What is the SMILES notation for diacetyloxy(oxo)azanium?
The canonical SMILES for diacetyloxy(oxo)azanium is CC(=O)O[N+](=O)OC(C)=O.
What is the InChIKey of diacetyloxy(oxo)azanium?
The InChIKey is CQECINKVQDYCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6NO5/c1-3(6)9-5(8)10-4(2)7/h1-2H3/q+1.
What are the key properties of diacetyloxy(oxo)azanium?
diacetyloxy(oxo)azanium has a molecular weight of 148.09 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyloxy(oxo)azanium is sourced from PubChem (CID 57040694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).