4-methyl-3-methylidene-1,4-oxazepan-2-one

C7H11NO2 — CID 89062777

IUPAC4-methyl-3-methylidene-1,4-oxazepan-2-one
SMILESC=C1C(=O)OCCCN1C
InChIInChI=1S/C7H11NO2/c1-6-7(9)10-5-3-4-8(6)2/h1,3-5H2,2H3
InChIKeyDGSNADXDNAPFJJ-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.38
Rot. Bonds

About 4-methyl-3-methylidene-1,4-oxazepan-2-one

4-methyl-3-methylidene-1,4-oxazepan-2-one (PubChem CID 89062777) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-methyl-3-methylidene-1,4-oxazepan-2-one.

Molecular Properties

Compound Name4-methyl-3-methylidene-1,4-oxazepan-2-one
PubChem CID89062777
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name4-methyl-3-methylidene-1,4-oxazepan-2-one
SMILESC=C1C(=O)OCCCN1C
InChIInChI=1S/C7H11NO2/c1-6-7(9)10-5-3-4-8(6)2/h1,3-5H2,2H3
InChIKeyDGSNADXDNAPFJJ-UHFFFAOYSA-N
XLogP0.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylidene-1,4-oxazepan-2-one?
The IUPAC name of 4-methyl-3-methylidene-1,4-oxazepan-2-one (CID 89062777) is 4-methyl-3-methylidene-1,4-oxazepan-2-one.
What is the SMILES notation for 4-methyl-3-methylidene-1,4-oxazepan-2-one?
The canonical SMILES for 4-methyl-3-methylidene-1,4-oxazepan-2-one is C=C1C(=O)OCCCN1C.
What is the InChIKey of 4-methyl-3-methylidene-1,4-oxazepan-2-one?
The InChIKey is DGSNADXDNAPFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6-7(9)10-5-3-4-8(6)2/h1,3-5H2,2H3.
What are the key properties of 4-methyl-3-methylidene-1,4-oxazepan-2-one?
4-methyl-3-methylidene-1,4-oxazepan-2-one has a molecular weight of 141.17 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 4-methyl-3-methylidene-1,4-oxazepan-2-one is sourced from PubChem (CID 89062777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).