(1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one

C7H9NO2 — CID 14261380

IUPAC(1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one
SMILESC[C@@H]1OC=C[C@@H]2NC(=O)[C@@H]21
InChIInChI=1S/C7H9NO2/c1-4-6-5(2-3-10-4)8-7(6)9/h2-6H,1H3,(H,8,9)/t4-,5-,6+/m0/s1
InChIKeyMHNNMCLSAUOSPJ-HCWXCVPCSA-N
MW139.15 g/mol
LogP0.03
Rot. Bonds

About (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one

(1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one (PubChem CID 14261380) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one.

Molecular Properties

Compound Name(1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one
PubChem CID14261380
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one
SMILESC[C@@H]1OC=C[C@@H]2NC(=O)[C@@H]21
InChIInChI=1S/C7H9NO2/c1-4-6-5(2-3-10-4)8-7(6)9/h2-6H,1H3,(H,8,9)/t4-,5-,6+/m0/s1
InChIKeyMHNNMCLSAUOSPJ-HCWXCVPCSA-N
XLogP0.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one?
The IUPAC name of (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one (CID 14261380) is (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one.
What is the SMILES notation for (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one?
The canonical SMILES for (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one is C[C@@H]1OC=C[C@@H]2NC(=O)[C@@H]21.
What is the InChIKey of (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one?
The InChIKey is MHNNMCLSAUOSPJ-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-6-5(2-3-10-4)8-7(6)9/h2-6H,1H3,(H,8,9)/t4-,5-,6+/m0/s1.
What are the key properties of (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one?
(1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one has a molecular weight of 139.15 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-methyl-3-oxa-7-azabicyclo[4.2.0]oct-4-en-8-one is sourced from PubChem (CID 14261380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).