2,3-dihydrocyclohepta[b][1,4]dioxin-5-one

C9H8O3 — CID 90477299

IUPAC2,3-dihydrocyclohepta[b][1,4]dioxin-5-one
SMILESO=c1ccccc2c1OCCO2
InChIInChI=1S/C9H8O3/c10-7-3-1-2-4-8-9(7)12-6-5-11-8/h1-4H,5-6H2
InChIKeyIVPDRLRRHRICJL-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.82
Rot. Bonds

About 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one

2,3-dihydrocyclohepta[b][1,4]dioxin-5-one (PubChem CID 90477299) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one.

Molecular Properties

Compound Name2,3-dihydrocyclohepta[b][1,4]dioxin-5-one
PubChem CID90477299
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name2,3-dihydrocyclohepta[b][1,4]dioxin-5-one
SMILESO=c1ccccc2c1OCCO2
InChIInChI=1S/C9H8O3/c10-7-3-1-2-4-8-9(7)12-6-5-11-8/h1-4H,5-6H2
InChIKeyIVPDRLRRHRICJL-UHFFFAOYSA-N
XLogP0.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methoxy-2-(methoxymethyl)-4-pyranone
CID 3252046
5-Ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 85623323
4-Ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 101076460
2-Prop-2-enoxycyclohepta-2,4,6-trien-1-one
CID 10487198
InChI=1/C9H10O3/c1-11-8-6-4-3-5-7(10)9(8)12-2/h3-6H,1-2H
CID 12557647
2,6-Dimethoxy-2,4,6-cycloheptatrien-1-one
CID 12557668
2,3,4-Trimethoxycyclohexa-2,5-dien-1-one
CID 134986455
(2,3-Dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831
Ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate
CID 10729074
2,4-Dimethoxy-2,4,6-cycloheptatrien-1-one
CID 12557667
5-ethoxy-2H-Pyran-3(6H)-one
CID 18000942
3-ethoxy-2-methyl-2H-pyran-5-one
CID 18000973

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one?
The IUPAC name of 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one (CID 90477299) is 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one.
What is the SMILES notation for 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one?
The canonical SMILES for 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one is O=c1ccccc2c1OCCO2.
What is the InChIKey of 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one?
The InChIKey is IVPDRLRRHRICJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-7-3-1-2-4-8-9(7)12-6-5-11-8/h1-4H,5-6H2.
What are the key properties of 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one?
2,3-dihydrocyclohepta[b][1,4]dioxin-5-one has a molecular weight of 164.16 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrocyclohepta[b][1,4]dioxin-5-one is sourced from PubChem (CID 90477299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).