2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide

C14H18NO2+ — CID 70374291

IUPAC2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide
SMILESCOC1=CC2=CCCC3CC(C)[N+](=O)CC1=C23
InChIInChI=1S/C14H18NO2/c1-9-6-10-4-3-5-11-7-13(17-2)12(14(10)11)8-15(9)16/h5,7,9-10H,3-4,6,8H2,1-2H3/q+1
InChIKeyDDNWPZDDFYTSTC-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.73
Rot. Bonds1

About 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide

2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide (PubChem CID 70374291) has the molecular formula C14H18NO2+ and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide.

Molecular Properties

Compound Name2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide
PubChem CID70374291
Molecular FormulaC14H18NO2+
Molecular Weight232.30 g/mol
Exact Mass232.13
IUPAC Name2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide
SMILESCOC1=CC2=CCCC3CC(C)[N+](=O)CC1=C23
InChIInChI=1S/C14H18NO2/c1-9-6-10-4-3-5-11-7-13(17-2)12(14(10)11)8-15(9)16/h5,7,9-10H,3-4,6,8H2,1-2H3/q+1
InChIKeyDDNWPZDDFYTSTC-UHFFFAOYSA-N
XLogP2.73
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide?
The IUPAC name of 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide (CID 70374291) is 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide.
What is the SMILES notation for 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide?
The canonical SMILES for 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide is COC1=CC2=CCCC3CC(C)[N+](=O)CC1=C23.
What is the InChIKey of 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide?
The InChIKey is DDNWPZDDFYTSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO2/c1-9-6-10-4-3-5-11-7-13(17-2)12(14(10)11)8-15(9)16/h5,7,9-10H,3-4,6,8H2,1-2H3/q+1.
What are the key properties of 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide?
2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide has a molecular weight of 232.30 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-10-methyl-11-azoniatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene 11-oxide is sourced from PubChem (CID 70374291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).