3-acetyl-1,3-oxazepan-2-one

C7H11NO3 — CID 18702579

IUPAC3-acetyl-1,3-oxazepan-2-one
SMILESCC(=O)N1CCCCOC1=O
InChIInChI=1S/C7H11NO3/c1-6(9)8-4-2-3-5-11-7(8)10/h2-5H2,1H3
InChIKeyRXQNMHSSOQYHJT-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.77
Rot. Bonds

About 3-acetyl-1,3-oxazepan-2-one

3-acetyl-1,3-oxazepan-2-one (PubChem CID 18702579) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-acetyl-1,3-oxazepan-2-one.

Molecular Properties

Compound Name3-acetyl-1,3-oxazepan-2-one
PubChem CID18702579
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name3-acetyl-1,3-oxazepan-2-one
SMILESCC(=O)N1CCCCOC1=O
InChIInChI=1S/C7H11NO3/c1-6(9)8-4-2-3-5-11-7(8)10/h2-5H2,1H3
InChIKeyRXQNMHSSOQYHJT-UHFFFAOYSA-N
XLogP0.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,3-oxazepan-2-one?
The IUPAC name of 3-acetyl-1,3-oxazepan-2-one (CID 18702579) is 3-acetyl-1,3-oxazepan-2-one.
What is the SMILES notation for 3-acetyl-1,3-oxazepan-2-one?
The canonical SMILES for 3-acetyl-1,3-oxazepan-2-one is CC(=O)N1CCCCOC1=O.
What is the InChIKey of 3-acetyl-1,3-oxazepan-2-one?
The InChIKey is RXQNMHSSOQYHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(9)8-4-2-3-5-11-7(8)10/h2-5H2,1H3.
What are the key properties of 3-acetyl-1,3-oxazepan-2-one?
3-acetyl-1,3-oxazepan-2-one has a molecular weight of 157.17 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,3-oxazepan-2-one is sourced from PubChem (CID 18702579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).