bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid

C14H8FNO2 — CID 89077786

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid
SMILESC#Cc1ccnc(C(=O)O)c1F.c1cc2cc-2c1
InChIInChI=1S/C8H4FNO2.C6H4/c1-2-5-3-4-10-7(6(5)9)8(11)12;1-2-5-4-6(5)3-1/h1,3-4H,(H,11,12);1-4H
InChIKeyQCNFLVZVAHTJJG-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.57
Rot. Bonds1

About bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid

bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid (PubChem CID 89077786) has the molecular formula C14H8FNO2 and a molecular weight of 241.22 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid
PubChem CID89077786
Molecular FormulaC14H8FNO2
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid
SMILESC#Cc1ccnc(C(=O)O)c1F.c1cc2cc-2c1
InChIInChI=1S/C8H4FNO2.C6H4/c1-2-5-3-4-10-7(6(5)9)8(11)12;1-2-5-4-6(5)3-1/h1,3-4H,(H,11,12);1-4H
InChIKeyQCNFLVZVAHTJJG-UHFFFAOYSA-N
XLogP2.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid (CID 89077786) is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid is C#Cc1ccnc(C(=O)O)c1F.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid?
The InChIKey is QCNFLVZVAHTJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2.C6H4/c1-2-5-3-4-10-7(6(5)9)8(11)12;1-2-5-4-6(5)3-1/h1,3-4H,(H,11,12);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid has a molecular weight of 241.22 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-ethynyl-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 89077786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).