(3-oxo-1,2-dihydroinden-2-yl) benzoate

C16H12O3 — CID 76516726

IUPAC(3-oxo-1,2-dihydroinden-2-yl) benzoate
SMILESO=C(OC1Cc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H12O3/c17-15-13-9-5-4-8-12(13)10-14(15)19-16(18)11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyRONHOOJEAYLKOL-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.65
Rot. Bonds2

About (3-oxo-1,2-dihydroinden-2-yl) benzoate

(3-oxo-1,2-dihydroinden-2-yl) benzoate (PubChem CID 76516726) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3-oxo-1,2-dihydroinden-2-yl) benzoate.

Molecular Properties

Compound Name(3-oxo-1,2-dihydroinden-2-yl) benzoate
PubChem CID76516726
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name(3-oxo-1,2-dihydroinden-2-yl) benzoate
SMILESO=C(OC1Cc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H12O3/c17-15-13-9-5-4-8-12(13)10-14(15)19-16(18)11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyRONHOOJEAYLKOL-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate
CID 100986278
(3-oxo-1,2-dihydroinden-2-yl) (4S)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 166246456
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320
(2-oxocycloheptyl) benzoate
CID 12723134
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate
CID 102262909
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,2-dihydroinden-2-yl) benzoate?
The IUPAC name of (3-oxo-1,2-dihydroinden-2-yl) benzoate (CID 76516726) is (3-oxo-1,2-dihydroinden-2-yl) benzoate.
What is the SMILES notation for (3-oxo-1,2-dihydroinden-2-yl) benzoate?
The canonical SMILES for (3-oxo-1,2-dihydroinden-2-yl) benzoate is O=C(OC1Cc2ccccc2C1=O)c1ccccc1.
What is the InChIKey of (3-oxo-1,2-dihydroinden-2-yl) benzoate?
The InChIKey is RONHOOJEAYLKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c17-15-13-9-5-4-8-12(13)10-14(15)19-16(18)11-6-2-1-3-7-11/h1-9,14H,10H2.
What are the key properties of (3-oxo-1,2-dihydroinden-2-yl) benzoate?
(3-oxo-1,2-dihydroinden-2-yl) benzoate has a molecular weight of 252.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-dihydroinden-2-yl) benzoate is sourced from PubChem (CID 76516726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).