aziridine;oxepan-2-one

C8H15NO2 — CID 170852282

IUPACaziridine;oxepan-2-one
SMILESC1CN1.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C2H5N/c7-6-4-2-1-3-5-8-6;1-2-3-1/h1-5H2;3H,1-2H2
InChIKeyVHPWIPOHZULETJ-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.69
Rot. Bonds

About aziridine;oxepan-2-one

aziridine;oxepan-2-one (PubChem CID 170852282) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is aziridine;oxepan-2-one.

Molecular Properties

Compound Nameaziridine;oxepan-2-one
PubChem CID170852282
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameaziridine;oxepan-2-one
SMILESC1CN1.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C2H5N/c7-6-4-2-1-3-5-8-6;1-2-3-1/h1-5H2;3H,1-2H2
InChIKeyVHPWIPOHZULETJ-UHFFFAOYSA-N
XLogP0.69
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridine;oxepan-2-one?
The IUPAC name of aziridine;oxepan-2-one (CID 170852282) is aziridine;oxepan-2-one.
What is the SMILES notation for aziridine;oxepan-2-one?
The canonical SMILES for aziridine;oxepan-2-one is C1CN1.O=C1CCCCCO1.
What is the InChIKey of aziridine;oxepan-2-one?
The InChIKey is VHPWIPOHZULETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C2H5N/c7-6-4-2-1-3-5-8-6;1-2-3-1/h1-5H2;3H,1-2H2.
What are the key properties of aziridine;oxepan-2-one?
aziridine;oxepan-2-one has a molecular weight of 157.21 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine;oxepan-2-one is sourced from PubChem (CID 170852282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).