(3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate

C12H11FO3 — CID 102405640

IUPAC(3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate
SMILESO=COC1CCCc2ccc(F)cc2C1=O
InChIInChI=1S/C12H11FO3/c13-9-5-4-8-2-1-3-11(16-7-14)12(15)10(8)6-9/h4-7,11H,1-3H2
InChIKeyWMQPZVKJJPBCNJ-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.89
Rot. Bonds2

About (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate

(3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate (PubChem CID 102405640) has the molecular formula C12H11FO3 and a molecular weight of 222.22 g/mol. Its IUPAC name is (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate.

Molecular Properties

Compound Name(3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate
PubChem CID102405640
Molecular FormulaC12H11FO3
Molecular Weight222.22 g/mol
Exact Mass222.07
IUPAC Name(3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate
SMILESO=COC1CCCc2ccc(F)cc2C1=O
InChIInChI=1S/C12H11FO3/c13-9-5-4-8-2-1-3-11(16-7-14)12(15)10(8)6-9/h4-7,11H,1-3H2
InChIKeyWMQPZVKJJPBCNJ-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate?
The IUPAC name of (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate (CID 102405640) is (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate.
What is the SMILES notation for (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate?
The canonical SMILES for (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate is O=COC1CCCc2ccc(F)cc2C1=O.
What is the InChIKey of (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate?
The InChIKey is WMQPZVKJJPBCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c13-9-5-4-8-2-1-3-11(16-7-14)12(15)10(8)6-9/h4-7,11H,1-3H2.
What are the key properties of (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate?
(3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate has a molecular weight of 222.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl) formate is sourced from PubChem (CID 102405640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).