1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene

C22H19NO2 — CID 134539411

IUPAC1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene
SMILESC1=Cc2cccc3cccc(c23)C1.CC(=O)c1cccc(C(C)=O)n1
InChIInChI=1S/C13H10.C9H9NO2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-6(11)8-4-3-5-9(10-8)7(2)12/h1-8H,9H2;3-5H,1-2H3
InChIKeyADDHCCMWFUQOHN-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.90
Rot. Bonds2

About 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene

1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene (PubChem CID 134539411) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene.

Molecular Properties

Compound Name1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene
PubChem CID134539411
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene
SMILESC1=Cc2cccc3cccc(c23)C1.CC(=O)c1cccc(C(C)=O)n1
InChIInChI=1S/C13H10.C9H9NO2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-6(11)8-4-3-5-9(10-8)7(2)12/h1-8H,9H2;3-5H,1-2H3
InChIKeyADDHCCMWFUQOHN-UHFFFAOYSA-N
XLogP4.90
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene?
The IUPAC name of 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene (CID 134539411) is 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene.
What is the SMILES notation for 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene?
The canonical SMILES for 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene is C1=Cc2cccc3cccc(c23)C1.CC(=O)c1cccc(C(C)=O)n1.
What is the InChIKey of 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene?
The InChIKey is ADDHCCMWFUQOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C9H9NO2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-6(11)8-4-3-5-9(10-8)7(2)12/h1-8H,9H2;3-5H,1-2H3.
What are the key properties of 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene?
1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene has a molecular weight of 329.40 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-2-pyridinyl)ethanone;1H-phenalene is sourced from PubChem (CID 134539411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).