[1,3]dioxolo[4,5-g]isochromen-5-one

C10H6O4 — CID 15120993

IUPAC[1,3]dioxolo[4,5-g]isochromen-5-one
SMILESO=c1occc2cc3c(cc12)OCO3
InChIInChI=1S/C10H6O4/c11-10-7-4-9-8(13-5-14-9)3-6(7)1-2-12-10/h1-4H,5H2
InChIKeyXABFPUSPEDZCMC-UHFFFAOYSA-N
MW190.15 g/mol
LogP1.52
Rot. Bonds

About [1,3]dioxolo[4,5-g]isochromen-5-one

[1,3]dioxolo[4,5-g]isochromen-5-one (PubChem CID 15120993) has the molecular formula C10H6O4 and a molecular weight of 190.15 g/mol. Its IUPAC name is [1,3]dioxolo[4,5-g]isochromen-5-one.

Molecular Properties

Compound Name[1,3]dioxolo[4,5-g]isochromen-5-one
PubChem CID15120993
Molecular FormulaC10H6O4
Molecular Weight190.15 g/mol
Exact Mass190.03
IUPAC Name[1,3]dioxolo[4,5-g]isochromen-5-one
SMILESO=c1occc2cc3c(cc12)OCO3
InChIInChI=1S/C10H6O4/c11-10-7-4-9-8(13-5-14-9)3-6(7)1-2-12-10/h1-4H,5H2
InChIKeyXABFPUSPEDZCMC-UHFFFAOYSA-N
XLogP1.52
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Piperonal
CID 8438
1,3-Benzodioxole-5-carboxylic acid
CID 7196
Meconin
CID 68437
Bifendate
CID 108213
5-Propanoyl-1,3-benzodioxole
CID 95682
Acetopiperone
CID 76622
1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
CID 22016
Methyl 3,4-Dimethoxybenzoate
CID 16522
Propyl isome
CID 6750
Methyl piperonylate
CID 67590
4,5-Dimethoxyphthalic acid
CID 290988
7-Methoxy-2H-1,3-benzodioxole-5-carboxylic acid
CID 607309

Frequently Asked Questions

What is the IUPAC name of [1,3]dioxolo[4,5-g]isochromen-5-one?
The IUPAC name of [1,3]dioxolo[4,5-g]isochromen-5-one (CID 15120993) is [1,3]dioxolo[4,5-g]isochromen-5-one.
What is the SMILES notation for [1,3]dioxolo[4,5-g]isochromen-5-one?
The canonical SMILES for [1,3]dioxolo[4,5-g]isochromen-5-one is O=c1occc2cc3c(cc12)OCO3.
What is the InChIKey of [1,3]dioxolo[4,5-g]isochromen-5-one?
The InChIKey is XABFPUSPEDZCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O4/c11-10-7-4-9-8(13-5-14-9)3-6(7)1-2-12-10/h1-4H,5H2.
What are the key properties of [1,3]dioxolo[4,5-g]isochromen-5-one?
[1,3]dioxolo[4,5-g]isochromen-5-one has a molecular weight of 190.15 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]dioxolo[4,5-g]isochromen-5-one is sourced from PubChem (CID 15120993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).