2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C9H9FO2 — CID 101441523

IUPAC2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1OCC2C3C=CC(C3)C12F
InChIInChI=1S/C9H9FO2/c10-9-6-2-1-5(3-6)7(9)4-12-8(9)11/h1-2,5-7H,3-4H2
InChIKeyRGRVZVRJMUDCFF-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.07
Rot. Bonds

About 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 101441523) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID101441523
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1OCC2C3C=CC(C3)C12F
InChIInChI=1S/C9H9FO2/c10-9-6-2-1-5(3-6)7(9)4-12-8(9)11/h1-2,5-7H,3-4H2
InChIKeyRGRVZVRJMUDCFF-UHFFFAOYSA-N
XLogP1.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

826-62-0
CID 13223
Methyl nadic anhydride
CID 32802
Carbic anhydride
CID 2723766
Ethyl 5-norbornene-2-carboxylate
CID 24986
Himic anhydride
CID 637794
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
3a,4,7,7a-Tetrahydro-5-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 520186
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-formyl-, ethyl ester
CID 112213
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 101441523) is 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is O=C1OCC2C3C=CC(C3)C12F.
What is the InChIKey of 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is RGRVZVRJMUDCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c10-9-6-2-1-5(3-6)7(9)4-12-8(9)11/h1-2,5-7H,3-4H2.
What are the key properties of 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 168.17 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 101441523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).