8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane

C7H11Cl2NO — CID 57142178

IUPAC8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane
SMILESCC1C2COCCN2C1(Cl)Cl
InChIInChI=1S/C7H11Cl2NO/c1-5-6-4-11-3-2-10(6)7(5,8)9/h5-6H,2-4H2,1H3
InChIKeyQZGNPURCBRJSSX-UHFFFAOYSA-N
MW196.08 g/mol
LogP1.47
Rot. Bonds

About 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane

8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane (PubChem CID 57142178) has the molecular formula C7H11Cl2NO and a molecular weight of 196.08 g/mol. Its IUPAC name is 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane
PubChem CID57142178
Molecular FormulaC7H11Cl2NO
Molecular Weight196.08 g/mol
Exact Mass195.02
IUPAC Name8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane
SMILESCC1C2COCCN2C1(Cl)Cl
InChIInChI=1S/C7H11Cl2NO/c1-5-6-4-11-3-2-10(6)7(5,8)9/h5-6H,2-4H2,1H3
InChIKeyQZGNPURCBRJSSX-UHFFFAOYSA-N
XLogP1.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane?
The IUPAC name of 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane (CID 57142178) is 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane.
What is the SMILES notation for 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane?
The canonical SMILES for 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane is CC1C2COCCN2C1(Cl)Cl.
What is the InChIKey of 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane?
The InChIKey is QZGNPURCBRJSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2NO/c1-5-6-4-11-3-2-10(6)7(5,8)9/h5-6H,2-4H2,1H3.
What are the key properties of 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane?
8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane has a molecular weight of 196.08 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dichloro-7-methyl-4-oxa-1-azabicyclo[4.2.0]octane is sourced from PubChem (CID 57142178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).