4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

C9H7FO2 — CID 91647635

IUPAC4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESO=C(O)C1Cc2ccc(F)cc21
InChIInChI=1S/C9H7FO2/c10-6-2-1-5-3-8(9(11)12)7(5)4-6/h1-2,4,8H,3H2,(H,11,12)
InChIKeyFECFIGBNSKXRJS-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.55
Rot. Bonds1

About 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (PubChem CID 91647635) has the molecular formula C9H7FO2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.

Molecular Properties

Compound Name4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
PubChem CID91647635
Molecular FormulaC9H7FO2
Molecular Weight166.15 g/mol
Exact Mass166.04
IUPAC Name4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESO=C(O)C1Cc2ccc(F)cc21
InChIInChI=1S/C9H7FO2/c10-6-2-1-5-3-8(9(11)12)7(5)4-6/h1-2,4,8H,3H2,(H,11,12)
InChIKeyFECFIGBNSKXRJS-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The IUPAC name of 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (CID 91647635) is 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.
What is the SMILES notation for 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The canonical SMILES for 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is O=C(O)C1Cc2ccc(F)cc21.
What is the InChIKey of 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The InChIKey is FECFIGBNSKXRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO2/c10-6-2-1-5-3-8(9(11)12)7(5)4-6/h1-2,4,8H,3H2,(H,11,12).
What are the key properties of 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid has a molecular weight of 166.15 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is sourced from PubChem (CID 91647635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).