6-amino-1,4-oxazepane-3,5-dione

C5H8N2O3 — CID 91466708

IUPAC6-amino-1,4-oxazepane-3,5-dione
SMILESNC1COCC(=O)NC1=O
InChIInChI=1S/C5H8N2O3/c6-3-1-10-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)
InChIKeyKHNKSJULGFDSNJ-UHFFFAOYSA-N
MW144.13 g/mol
LogP-2.01
Rot. Bonds

About 6-amino-1,4-oxazepane-3,5-dione

6-amino-1,4-oxazepane-3,5-dione (PubChem CID 91466708) has the molecular formula C5H8N2O3 and a molecular weight of 144.13 g/mol. Its IUPAC name is 6-amino-1,4-oxazepane-3,5-dione.

Molecular Properties

Compound Name6-amino-1,4-oxazepane-3,5-dione
PubChem CID91466708
Molecular FormulaC5H8N2O3
Molecular Weight144.13 g/mol
Exact Mass144.05
IUPAC Name6-amino-1,4-oxazepane-3,5-dione
SMILESNC1COCC(=O)NC1=O
InChIInChI=1S/C5H8N2O3/c6-3-1-10-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)
InChIKeyKHNKSJULGFDSNJ-UHFFFAOYSA-N
XLogP-2.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-2.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,4-oxazepane-3,5-dione?
The IUPAC name of 6-amino-1,4-oxazepane-3,5-dione (CID 91466708) is 6-amino-1,4-oxazepane-3,5-dione.
What is the SMILES notation for 6-amino-1,4-oxazepane-3,5-dione?
The canonical SMILES for 6-amino-1,4-oxazepane-3,5-dione is NC1COCC(=O)NC1=O.
What is the InChIKey of 6-amino-1,4-oxazepane-3,5-dione?
The InChIKey is KHNKSJULGFDSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3/c6-3-1-10-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9).
What are the key properties of 6-amino-1,4-oxazepane-3,5-dione?
6-amino-1,4-oxazepane-3,5-dione has a molecular weight of 144.13 g/mol, XLogP of -2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,4-oxazepane-3,5-dione is sourced from PubChem (CID 91466708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).