ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene

C13H19NO — CID 145422097

IUPACethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene
SMILESCC.CN1c2ccccc2OC2CC1C2
InChIInChI=1S/C11H13NO.C2H6/c1-12-8-6-9(7-8)13-11-5-3-2-4-10(11)12;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3
InChIKeyLZMPDUQRJYZGSB-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.07
Rot. Bonds

About ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene

ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene (PubChem CID 145422097) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene.

Molecular Properties

Compound Nameethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene
PubChem CID145422097
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Nameethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene
SMILESCC.CN1c2ccccc2OC2CC1C2
InChIInChI=1S/C11H13NO.C2H6/c1-12-8-6-9(7-8)13-11-5-3-2-4-10(11)12;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3
InChIKeyLZMPDUQRJYZGSB-UHFFFAOYSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene?
The IUPAC name of ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene (CID 145422097) is ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene.
What is the SMILES notation for ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene?
The canonical SMILES for ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene is CC.CN1c2ccccc2OC2CC1C2.
What is the InChIKey of ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene?
The InChIKey is LZMPDUQRJYZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C2H6/c1-12-8-6-9(7-8)13-11-5-3-2-4-10(11)12;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3.
What are the key properties of ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene?
ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene has a molecular weight of 205.30 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-methyl-2-oxa-9-azatricyclo[8.1.1.03,8]dodeca-3,5,7-triene is sourced from PubChem (CID 145422097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).