2-(diethylamino)ethaneperoxoic acid

C6H13NO3 — CID 57104858

IUPAC2-(diethylamino)ethaneperoxoic acid
SMILESCCN(CC)CC(=O)OO
InChIInChI=1S/C6H13NO3/c1-3-7(4-2)5-6(8)10-9/h9H,3-5H2,1-2H3
InChIKeyBCKCVNNYAXKRMT-UHFFFAOYSA-N
MW147.17 g/mol
LogP0.34
Rot. Bonds4

About 2-(diethylamino)ethaneperoxoic acid

2-(diethylamino)ethaneperoxoic acid (PubChem CID 57104858) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 2-(diethylamino)ethaneperoxoic acid.

Molecular Properties

Compound Name2-(diethylamino)ethaneperoxoic acid
PubChem CID57104858
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name2-(diethylamino)ethaneperoxoic acid
SMILESCCN(CC)CC(=O)OO
InChIInChI=1S/C6H13NO3/c1-3-7(4-2)5-6(8)10-9/h9H,3-5H2,1-2H3
InChIKeyBCKCVNNYAXKRMT-UHFFFAOYSA-N
XLogP0.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethaneperoxoic acid?
The IUPAC name of 2-(diethylamino)ethaneperoxoic acid (CID 57104858) is 2-(diethylamino)ethaneperoxoic acid.
What is the SMILES notation for 2-(diethylamino)ethaneperoxoic acid?
The canonical SMILES for 2-(diethylamino)ethaneperoxoic acid is CCN(CC)CC(=O)OO.
What is the InChIKey of 2-(diethylamino)ethaneperoxoic acid?
The InChIKey is BCKCVNNYAXKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-3-7(4-2)5-6(8)10-9/h9H,3-5H2,1-2H3.
What are the key properties of 2-(diethylamino)ethaneperoxoic acid?
2-(diethylamino)ethaneperoxoic acid has a molecular weight of 147.17 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethaneperoxoic acid is sourced from PubChem (CID 57104858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).