2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one

C14H17NO2 — CID 70374346

IUPAC2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one
SMILESCOC1=CC2=CCCC3C(=O)C(C)NCC1=C23
InChIInChI=1S/C14H17NO2/c1-8-14(16)10-5-3-4-9-6-12(17-2)11(7-15-8)13(9)10/h4,6,8,10,15H,3,5,7H2,1-2H3
InChIKeyKBRCDIUULCUJBS-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.72
Rot. Bonds1

About 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one

2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one (PubChem CID 70374346) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one.

Molecular Properties

Compound Name2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one
PubChem CID70374346
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one
SMILESCOC1=CC2=CCCC3C(=O)C(C)NCC1=C23
InChIInChI=1S/C14H17NO2/c1-8-14(16)10-5-3-4-9-6-12(17-2)11(7-15-8)13(9)10/h4,6,8,10,15H,3,5,7H2,1-2H3
InChIKeyKBRCDIUULCUJBS-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one?
The IUPAC name of 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one (CID 70374346) is 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one.
What is the SMILES notation for 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one?
The canonical SMILES for 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one is COC1=CC2=CCCC3C(=O)C(C)NCC1=C23.
What is the InChIKey of 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one?
The InChIKey is KBRCDIUULCUJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-8-14(16)10-5-3-4-9-6-12(17-2)11(7-15-8)13(9)10/h4,6,8,10,15H,3,5,7H2,1-2H3.
What are the key properties of 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one?
2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one has a molecular weight of 231.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-trien-9-one is sourced from PubChem (CID 70374346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).