1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone

C18H16N2O3 — CID 58055347

IUPAC1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone
SMILESO=C(CO)C1CCc2ccc(-c3ccc4nonc4c3)cc2C1
InChIInChI=1S/C18H16N2O3/c21-10-18(22)14-4-2-11-1-3-12(7-15(11)8-14)13-5-6-16-17(9-13)20-23-19-16/h1,3,5-7,9,14,21H,2,4,8,10H2
InChIKeyREEPFXJDFPJUIA-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.56
Rot. Bonds3

About 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone

1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone (PubChem CID 58055347) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone
PubChem CID58055347
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone
SMILESO=C(CO)C1CCc2ccc(-c3ccc4nonc4c3)cc2C1
InChIInChI=1S/C18H16N2O3/c21-10-18(22)14-4-2-11-1-3-12(7-15(11)8-14)13-5-6-16-17(9-13)20-23-19-16/h1,3,5-7,9,14,21H,2,4,8,10H2
InChIKeyREEPFXJDFPJUIA-UHFFFAOYSA-N
XLogP2.56
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone (CID 58055347) is 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone is O=C(CO)C1CCc2ccc(-c3ccc4nonc4c3)cc2C1.
What is the InChIKey of 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone?
The InChIKey is REEPFXJDFPJUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-10-18(22)14-4-2-11-1-3-12(7-15(11)8-14)13-5-6-16-17(9-13)20-23-19-16/h1,3,5-7,9,14,21H,2,4,8,10H2.
What are the key properties of 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone?
1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone has a molecular weight of 308.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,1,3-benzoxadiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 58055347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).