4-benzoyl-1,3-dioxetan-2-one

C9H6O4 — CID 139798399

IUPAC4-benzoyl-1,3-dioxetan-2-one
SMILESO=C1OC(C(=O)c2ccccc2)O1
InChIInChI=1S/C9H6O4/c10-7(8-12-9(11)13-8)6-4-2-1-3-5-6/h1-5,8H
InChIKeyNDUWZDKVCJVHFA-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.36
Rot. Bonds2

About 4-benzoyl-1,3-dioxetan-2-one

4-benzoyl-1,3-dioxetan-2-one (PubChem CID 139798399) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 4-benzoyl-1,3-dioxetan-2-one.

Molecular Properties

Compound Name4-benzoyl-1,3-dioxetan-2-one
PubChem CID139798399
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name4-benzoyl-1,3-dioxetan-2-one
SMILESO=C1OC(C(=O)c2ccccc2)O1
InChIInChI=1S/C9H6O4/c10-7(8-12-9(11)13-8)6-4-2-1-3-5-6/h1-5,8H
InChIKeyNDUWZDKVCJVHFA-UHFFFAOYSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxiran-2-yl(phenyl)methanone
CID 11788375
2-benzoylcyclopentane-1,3-dione
CID 15625879
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
(4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one
CID 53243739
4-benzoyl-5-(4-methoxyphenyl)-1,3-dioxolan-2-one
CID 152983989
[(2S,4R,5R)-2-benzoyl-5-(4-fluorobenzoyl)-1,3-dioxolan-4-yl]-phenylmethanone
CID 25112566
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
[(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone
CID 101354786
(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1,3-dioxetan-2-one?
The IUPAC name of 4-benzoyl-1,3-dioxetan-2-one (CID 139798399) is 4-benzoyl-1,3-dioxetan-2-one.
What is the SMILES notation for 4-benzoyl-1,3-dioxetan-2-one?
The canonical SMILES for 4-benzoyl-1,3-dioxetan-2-one is O=C1OC(C(=O)c2ccccc2)O1.
What is the InChIKey of 4-benzoyl-1,3-dioxetan-2-one?
The InChIKey is NDUWZDKVCJVHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-7(8-12-9(11)13-8)6-4-2-1-3-5-6/h1-5,8H.
What are the key properties of 4-benzoyl-1,3-dioxetan-2-one?
4-benzoyl-1,3-dioxetan-2-one has a molecular weight of 178.14 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1,3-dioxetan-2-one is sourced from PubChem (CID 139798399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).