bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate

C16H11FO2 — CID 118078399

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate
SMILESC#Cc1cccc(C(=O)OC)c1F.c1cc2cc-2c1
InChIInChI=1S/C10H7FO2.C6H4/c1-3-7-5-4-6-8(9(7)11)10(12)13-2;1-2-5-4-6(5)3-1/h1,4-6H,2H3;1-4H
InChIKeyQNQHWRKHZDCUCL-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.26
Rot. Bonds1

About bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate (PubChem CID 118078399) has the molecular formula C16H11FO2 and a molecular weight of 254.26 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate
PubChem CID118078399
Molecular FormulaC16H11FO2
Molecular Weight254.26 g/mol
Exact Mass254.07
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate
SMILESC#Cc1cccc(C(=O)OC)c1F.c1cc2cc-2c1
InChIInChI=1S/C10H7FO2.C6H4/c1-3-7-5-4-6-8(9(7)11)10(12)13-2;1-2-5-4-6(5)3-1/h1,4-6H,2H3;1-4H
InChIKeyQNQHWRKHZDCUCL-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
CID 118078033
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate
CID 87312575
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 2-bromo-3-ethynylbenzoate
CID 118078006
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate
CID 87312936
methyl 2-fluoro-4-(3-hydroxyphenyl)benzoate
CID 53218667
methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
CID 170471785
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate (CID 118078399) is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate is C#Cc1cccc(C(=O)OC)c1F.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate?
The InChIKey is QNQHWRKHZDCUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO2.C6H4/c1-3-7-5-4-6-8(9(7)11)10(12)13-2;1-2-5-4-6(5)3-1/h1,4-6H,2H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate has a molecular weight of 254.26 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 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;methyl 3-ethynyl-2-fluorobenzoate is sourced from PubChem (CID 118078399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).