1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone

C17H15NO3 — CID 91416933

IUPAC1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccccc1-n1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C17H15NO3/c1-9(19)12-4-2-3-5-13(12)18-16(20)14-10-6-7-11(8-10)15(14)17(18)21/h2-7,10-11,20-21H,8H2,1H3
InChIKeyKDOZSSORRHBYBS-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.23
Rot. Bonds2

About 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone

1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone (PubChem CID 91416933) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone
PubChem CID91416933
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccccc1-n1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C17H15NO3/c1-9(19)12-4-2-3-5-13(12)18-16(20)14-10-6-7-11(8-10)15(14)17(18)21/h2-7,10-11,20-21H,8H2,1H3
InChIKeyKDOZSSORRHBYBS-UHFFFAOYSA-N
XLogP3.23
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91196051
4-naphthalen-1-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918352
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
(1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91213137
4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 123527659
1-[2-(6-thia-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84796370
4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91027860
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]ethanone
CID 84785313
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-[2-(4-ethylpiperidin-1-yl)phenyl]ethanone
CID 61420820
4-(9H-fluoren-9-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90721158

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone (CID 91416933) is 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone is CC(=O)c1ccccc1-n1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone?
The InChIKey is KDOZSSORRHBYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-9(19)12-4-2-3-5-13(12)18-16(20)14-10-6-7-11(8-10)15(14)17(18)21/h2-7,10-11,20-21H,8H2,1H3.
What are the key properties of 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone?
1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone has a molecular weight of 281.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone is sourced from PubChem (CID 91416933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).