2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene

C13H17NO — CID 70374204

IUPAC2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene
SMILESCOC1=CC2=CCCC3CCNCC1=C23
InChIInChI=1S/C13H17NO/c1-15-12-7-10-4-2-3-9-5-6-14-8-11(12)13(9)10/h4,7,9,14H,2-3,5-6,8H2,1H3
InChIKeyZSMYJBNHCJKZLB-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.16
Rot. Bonds1

About 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene

2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene (PubChem CID 70374204) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene.

Molecular Properties

Compound Name2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene
PubChem CID70374204
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene
SMILESCOC1=CC2=CCCC3CCNCC1=C23
InChIInChI=1S/C13H17NO/c1-15-12-7-10-4-2-3-9-5-6-14-8-11(12)13(9)10/h4,7,9,14H,2-3,5-6,8H2,1H3
InChIKeyZSMYJBNHCJKZLB-UHFFFAOYSA-N
XLogP2.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene?
The IUPAC name of 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene (CID 70374204) is 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene.
What is the SMILES notation for 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene?
The canonical SMILES for 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene is COC1=CC2=CCCC3CCNCC1=C23.
What is the InChIKey of 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene?
The InChIKey is ZSMYJBNHCJKZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-15-12-7-10-4-2-3-9-5-6-14-8-11(12)13(9)10/h4,7,9,14H,2-3,5-6,8H2,1H3.
What are the key properties of 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene?
2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene has a molecular weight of 203.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene is sourced from PubChem (CID 70374204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).