bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol

C14H10O — CID 22327927

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol
SMILESC#Cc1ccccc1O.c1cc2ccc1-2
InChIInChI=1S/C8H6O.C6H4/c1-2-7-5-3-4-6-8(7)9;1-2-6-4-3-5(1)6/h1,3-6,9H;1-4H
InChIKeyHROCBLAAMWNDAD-UHFFFAOYSA-N
MW194.23 g/mol
LogP3.04
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol

bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol (PubChem CID 22327927) has the molecular formula C14H10O and a molecular weight of 194.23 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol
PubChem CID22327927
Molecular FormulaC14H10O
Molecular Weight194.23 g/mol
Exact Mass194.07
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol
SMILESC#Cc1ccccc1O.c1cc2ccc1-2
InChIInChI=1S/C8H6O.C6H4/c1-2-7-5-3-4-6-8(7)9;1-2-6-4-3-5(1)6/h1,3-6,9H;1-4H
InChIKeyHROCBLAAMWNDAD-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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[2.2.0]hexa-1,3,5-triene;2-ethynylphenol?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol (CID 22327927) is bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol is C#Cc1ccccc1O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol?
The InChIKey is HROCBLAAMWNDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.C6H4/c1-2-7-5-3-4-6-8(7)9;1-2-6-4-3-5(1)6/h1,3-6,9H;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol?
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol has a molecular weight of 194.23 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol is sourced from PubChem (CID 22327927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).