3-methyl-1,4-oxazepan-5-one

C6H11NO2 — CID 55298771

IUPAC3-methyl-1,4-oxazepan-5-one
SMILESCC1COCCC(=O)N1
InChIInChI=1S/C6H11NO2/c1-5-4-9-3-2-6(8)7-5/h5H,2-4H2,1H3,(H,7,8)
InChIKeyZVNKGZGAANRYQX-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.09
Rot. Bonds

About 3-methyl-1,4-oxazepan-5-one

3-methyl-1,4-oxazepan-5-one (PubChem CID 55298771) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-methyl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name3-methyl-1,4-oxazepan-5-one
PubChem CID55298771
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-methyl-1,4-oxazepan-5-one
SMILESCC1COCCC(=O)N1
InChIInChI=1S/C6H11NO2/c1-5-4-9-3-2-6(8)7-5/h5H,2-4H2,1H3,(H,7,8)
InChIKeyZVNKGZGAANRYQX-UHFFFAOYSA-N
XLogP-0.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-methylpyrrolidin-2-one
CID 7458701
(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
CID 177427940
(5S)-5-methylpyrrolidin-2-one;hydrochloride
CID 69463924
5-methylpyrrolidin-2-one;hydrate
CID 142802417
(5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
CID 71759886
6-methylpiperidin-2-one;propane
CID 142225224
3-isocyanooxan-4-one
CID 155643097
3-sulfanyloxan-4-one
CID 57433279
3-bromooxan-4-one
CID 22224541
(6S)-6-methyl-1,3-diazinane-2,4-dione
CID 6951747
3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 123664676
4-methyl-1,3-oxazolidin-2-one;molecular hydrogen
CID 143507654

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-oxazepan-5-one?
The IUPAC name of 3-methyl-1,4-oxazepan-5-one (CID 55298771) is 3-methyl-1,4-oxazepan-5-one.
What is the SMILES notation for 3-methyl-1,4-oxazepan-5-one?
The canonical SMILES for 3-methyl-1,4-oxazepan-5-one is CC1COCCC(=O)N1.
What is the InChIKey of 3-methyl-1,4-oxazepan-5-one?
The InChIKey is ZVNKGZGAANRYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5-4-9-3-2-6(8)7-5/h5H,2-4H2,1H3,(H,7,8).
What are the key properties of 3-methyl-1,4-oxazepan-5-one?
3-methyl-1,4-oxazepan-5-one has a molecular weight of 129.16 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-oxazepan-5-one is sourced from PubChem (CID 55298771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).