4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one

C10H16N2O2 — CID 22984954

IUPAC4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(C2C=CC2)C1=O
InChIInChI=1S/C10H16N2O2/c1-11-9-7-14-6-5-12(10(9)13)8-3-2-4-8/h2-3,8-9,11H,4-7H2,1H3
InChIKeyQRZQJZCLORDDEO-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.24
Rot. Bonds2

About 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one

4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one (PubChem CID 22984954) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
PubChem CID22984954
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(C2C=CC2)C1=O
InChIInChI=1S/C10H16N2O2/c1-11-9-7-14-6-5-12(10(9)13)8-3-2-4-8/h2-3,8-9,11H,4-7H2,1H3
InChIKeyQRZQJZCLORDDEO-UHFFFAOYSA-N
XLogP-0.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one?
The IUPAC name of 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one (CID 22984954) is 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one.
What is the SMILES notation for 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one?
The canonical SMILES for 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one is CNC1COCCN(C2C=CC2)C1=O.
What is the InChIKey of 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one?
The InChIKey is QRZQJZCLORDDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-11-9-7-14-6-5-12(10(9)13)8-3-2-4-8/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one?
4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one has a molecular weight of 196.25 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one is sourced from PubChem (CID 22984954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).