6,6-dimethyl-1,4-oxazepane-2,3-dione

C7H11NO3 — CID 143776070

IUPAC6,6-dimethyl-1,4-oxazepane-2,3-dione
SMILESCC1(C)CNC(=O)C(=O)OC1
InChIInChI=1S/C7H11NO3/c1-7(2)3-8-5(9)6(10)11-4-7/h3-4H2,1-2H3,(H,8,9)
InChIKeyRYFNWPYRRJWYOJ-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.31
Rot. Bonds

About 6,6-dimethyl-1,4-oxazepane-2,3-dione

6,6-dimethyl-1,4-oxazepane-2,3-dione (PubChem CID 143776070) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 6,6-dimethyl-1,4-oxazepane-2,3-dione.

Molecular Properties

Compound Name6,6-dimethyl-1,4-oxazepane-2,3-dione
PubChem CID143776070
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name6,6-dimethyl-1,4-oxazepane-2,3-dione
SMILESCC1(C)CNC(=O)C(=O)OC1
InChIInChI=1S/C7H11NO3/c1-7(2)3-8-5(9)6(10)11-4-7/h3-4H2,1-2H3,(H,8,9)
InChIKeyRYFNWPYRRJWYOJ-UHFFFAOYSA-N
XLogP-0.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1,4-oxazepane-2,3-dione?
The IUPAC name of 6,6-dimethyl-1,4-oxazepane-2,3-dione (CID 143776070) is 6,6-dimethyl-1,4-oxazepane-2,3-dione.
What is the SMILES notation for 6,6-dimethyl-1,4-oxazepane-2,3-dione?
The canonical SMILES for 6,6-dimethyl-1,4-oxazepane-2,3-dione is CC1(C)CNC(=O)C(=O)OC1.
What is the InChIKey of 6,6-dimethyl-1,4-oxazepane-2,3-dione?
The InChIKey is RYFNWPYRRJWYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-7(2)3-8-5(9)6(10)11-4-7/h3-4H2,1-2H3,(H,8,9).
What are the key properties of 6,6-dimethyl-1,4-oxazepane-2,3-dione?
6,6-dimethyl-1,4-oxazepane-2,3-dione has a molecular weight of 157.17 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,4-oxazepane-2,3-dione is sourced from PubChem (CID 143776070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).