2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one

C11H13NO2 — CID 163435989

IUPAC2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESCN/C=C/c1ccccc(=O)c1OC
InChIInChI=1S/C11H13NO2/c1-12-8-7-9-5-3-4-6-10(13)11(9)14-2/h3-8,12H,1-2H3/b8-7+
InChIKeyAUNNZRMCSAXYQF-BQYQJAHWSA-N
MW191.23 g/mol
LogP1.25
Rot. Bonds3

About 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one

2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 163435989) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one
PubChem CID163435989
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESCN/C=C/c1ccccc(=O)c1OC
InChIInChI=1S/C11H13NO2/c1-12-8-7-9-5-3-4-6-10(13)11(9)14-2/h3-8,12H,1-2H3/b8-7+
InChIKeyAUNNZRMCSAXYQF-BQYQJAHWSA-N
XLogP1.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one (CID 163435989) is 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one is CN/C=C/c1ccccc(=O)c1OC.
What is the InChIKey of 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is AUNNZRMCSAXYQF-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-8-7-9-5-3-4-6-10(13)11(9)14-2/h3-8,12H,1-2H3/b8-7+.
What are the key properties of 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one?
2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 191.23 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(E)-2-(methylamino)ethenyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 163435989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).