1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one

C13H15NO3 — CID 143136063

IUPAC1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one
SMILESCOC1=CCC=C2C(=O)CCN(C(C)=O)C2=C1
InChIInChI=1S/C13H15NO3/c1-9(15)14-7-6-13(16)11-5-3-4-10(17-2)8-12(11)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXIHPKOKUPIACEM-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.55
Rot. Bonds1

About 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one

1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one (PubChem CID 143136063) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one.

Molecular Properties

Compound Name1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one
PubChem CID143136063
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one
SMILESCOC1=CCC=C2C(=O)CCN(C(C)=O)C2=C1
InChIInChI=1S/C13H15NO3/c1-9(15)14-7-6-13(16)11-5-3-4-10(17-2)8-12(11)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXIHPKOKUPIACEM-UHFFFAOYSA-N
XLogP1.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one?
The IUPAC name of 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one (CID 143136063) is 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one.
What is the SMILES notation for 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one?
The canonical SMILES for 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one is COC1=CCC=C2C(=O)CCN(C(C)=O)C2=C1.
What is the InChIKey of 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one?
The InChIKey is XIHPKOKUPIACEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(15)14-7-6-13(16)11-5-3-4-10(17-2)8-12(11)14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one?
1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one has a molecular weight of 233.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-8-methoxy-3,6-dihydro-2H-cyclohepta[b]pyridin-4-one is sourced from PubChem (CID 143136063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).