3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene

C7H9NO — CID 90054744

IUPAC3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene
SMILESCC1=CC=C2COC2N1
InChIInChI=1S/C7H9NO/c1-5-2-3-6-4-9-7(6)8-5/h2-3,7-8H,4H2,1H3
InChIKeyKZWWHMXQWKWJDD-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.78
Rot. Bonds

About 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene

3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene (PubChem CID 90054744) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene.

Molecular Properties

Compound Name3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene
PubChem CID90054744
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene
SMILESCC1=CC=C2COC2N1
InChIInChI=1S/C7H9NO/c1-5-2-3-6-4-9-7(6)8-5/h2-3,7-8H,4H2,1H3
InChIKeyKZWWHMXQWKWJDD-UHFFFAOYSA-N
XLogP0.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene?
The IUPAC name of 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene (CID 90054744) is 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene.
What is the SMILES notation for 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene?
The canonical SMILES for 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene is CC1=CC=C2COC2N1.
What is the InChIKey of 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene?
The InChIKey is KZWWHMXQWKWJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-5-2-3-6-4-9-7(6)8-5/h2-3,7-8H,4H2,1H3.
What are the key properties of 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene?
3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene has a molecular weight of 123.15 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-oxa-2-azabicyclo[4.2.0]octa-3,5-diene is sourced from PubChem (CID 90054744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).