3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane

C13H19NO — CID 88795489

IUPAC3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCC1(C)C=CC(N2CCC3OC3C2)=CC1
InChIInChI=1S/C13H19NO/c1-13(2)6-3-10(4-7-13)14-8-5-11-12(9-14)15-11/h3-4,6,11-12H,5,7-9H2,1-2H3
InChIKeyYOCABXDHZPRJKM-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.33
Rot. Bonds1

About 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane

3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 88795489) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane
PubChem CID88795489
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCC1(C)C=CC(N2CCC3OC3C2)=CC1
InChIInChI=1S/C13H19NO/c1-13(2)6-3-10(4-7-13)14-8-5-11-12(9-14)15-11/h3-4,6,11-12H,5,7-9H2,1-2H3
InChIKeyYOCABXDHZPRJKM-UHFFFAOYSA-N
XLogP2.33
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane (CID 88795489) is 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane is CC1(C)C=CC(N2CCC3OC3C2)=CC1.
What is the InChIKey of 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is YOCABXDHZPRJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-13(2)6-3-10(4-7-13)14-8-5-11-12(9-14)15-11/h3-4,6,11-12H,5,7-9H2,1-2H3.
What are the key properties of 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane?
3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 205.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 88795489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).