3-methyl-1,3-oxazepane-2,4-dione

C6H9NO3 — CID 18731883

IUPAC3-methyl-1,3-oxazepane-2,4-dione
SMILESCN1C(=O)CCCOC1=O
InChIInChI=1S/C6H9NO3/c1-7-5(8)3-2-4-10-6(7)9/h2-4H2,1H3
InChIKeyFITUIMNEBKGAIK-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.38
Rot. Bonds

About 3-methyl-1,3-oxazepane-2,4-dione

3-methyl-1,3-oxazepane-2,4-dione (PubChem CID 18731883) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-methyl-1,3-oxazepane-2,4-dione.

Molecular Properties

Compound Name3-methyl-1,3-oxazepane-2,4-dione
PubChem CID18731883
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name3-methyl-1,3-oxazepane-2,4-dione
SMILESCN1C(=O)CCCOC1=O
InChIInChI=1S/C6H9NO3/c1-7-5(8)3-2-4-10-6(7)9/h2-4H2,1H3
InChIKeyFITUIMNEBKGAIK-UHFFFAOYSA-N
XLogP0.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-oxazepane-2,4-dione?
The IUPAC name of 3-methyl-1,3-oxazepane-2,4-dione (CID 18731883) is 3-methyl-1,3-oxazepane-2,4-dione.
What is the SMILES notation for 3-methyl-1,3-oxazepane-2,4-dione?
The canonical SMILES for 3-methyl-1,3-oxazepane-2,4-dione is CN1C(=O)CCCOC1=O.
What is the InChIKey of 3-methyl-1,3-oxazepane-2,4-dione?
The InChIKey is FITUIMNEBKGAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-7-5(8)3-2-4-10-6(7)9/h2-4H2,1H3.
What are the key properties of 3-methyl-1,3-oxazepane-2,4-dione?
3-methyl-1,3-oxazepane-2,4-dione has a molecular weight of 143.14 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-oxazepane-2,4-dione is sourced from PubChem (CID 18731883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).