5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene

C9H15NO — CID 20651712

IUPAC5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene
SMILESCOC1CC(C)=CC2C1N2C
InChIInChI=1S/C9H15NO/c1-6-4-7-9(10(7)2)8(5-6)11-3/h4,7-9H,5H2,1-3H3
InChIKeyMBLKFBUDHWPQKQ-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.03
Rot. Bonds1

About 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene

5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene (PubChem CID 20651712) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene
PubChem CID20651712
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene
SMILESCOC1CC(C)=CC2C1N2C
InChIInChI=1S/C9H15NO/c1-6-4-7-9(10(7)2)8(5-6)11-3/h4,7-9H,5H2,1-3H3
InChIKeyMBLKFBUDHWPQKQ-UHFFFAOYSA-N
XLogP1.03
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-4,7-dimethyl-7-azabicyclo[4.1.0]hept-3-ene
CID 20651685
1-[(1R,5R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-en-7-yl]ethanone
CID 58047975
(1R,5R,6R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene
CID 58047989
[(1S,2R,6S)-4,7-dimethyl-7-azabicyclo[4.1.0]hept-4-en-2-yl] acetate
CID 59076455
(1R,5R,6R)-5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene
CID 59954528
(1R,2R,6R)-2-methoxy-4,7-dimethyl-7-azabicyclo[4.1.0]hept-3-ene
CID 59954532

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene?
The IUPAC name of 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene (CID 20651712) is 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene is COC1CC(C)=CC2C1N2C.
What is the InChIKey of 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene?
The InChIKey is MBLKFBUDHWPQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-6-4-7-9(10(7)2)8(5-6)11-3/h4,7-9H,5H2,1-3H3.
What are the key properties of 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene?
5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene has a molecular weight of 153.22 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,7-dimethyl-7-azabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 20651712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).