3-(oxiran-2-yl)phenol;phenol

C14H14O3 — CID 87353327

IUPAC3-(oxiran-2-yl)phenol;phenol
SMILESOc1cccc(C2CO2)c1.Oc1ccccc1
InChIInChI=1S/C8H8O2.C6H6O/c9-7-3-1-2-6(4-7)8-5-10-8;7-6-4-2-1-3-5-6/h1-4,8-9H,5H2;1-5,7H
InChIKeyCBQACAILAMHLEL-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.86
Rot. Bonds1

About 3-(oxiran-2-yl)phenol;phenol

3-(oxiran-2-yl)phenol;phenol (PubChem CID 87353327) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(oxiran-2-yl)phenol;phenol.

Molecular Properties

Compound Name3-(oxiran-2-yl)phenol;phenol
PubChem CID87353327
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3-(oxiran-2-yl)phenol;phenol
SMILESOc1cccc(C2CO2)c1.Oc1ccccc1
InChIInChI=1S/C8H8O2.C6H6O/c9-7-3-1-2-6(4-7)8-5-10-8;7-6-4-2-1-3-5-6/h1-4,8-9H,5H2;1-5,7H
InChIKeyCBQACAILAMHLEL-UHFFFAOYSA-N
XLogP2.86
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)phenol;phenol?
The IUPAC name of 3-(oxiran-2-yl)phenol;phenol (CID 87353327) is 3-(oxiran-2-yl)phenol;phenol.
What is the SMILES notation for 3-(oxiran-2-yl)phenol;phenol?
The canonical SMILES for 3-(oxiran-2-yl)phenol;phenol is Oc1cccc(C2CO2)c1.Oc1ccccc1.
What is the InChIKey of 3-(oxiran-2-yl)phenol;phenol?
The InChIKey is CBQACAILAMHLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H6O/c9-7-3-1-2-6(4-7)8-5-10-8;7-6-4-2-1-3-5-6/h1-4,8-9H,5H2;1-5,7H.
What are the key properties of 3-(oxiran-2-yl)phenol;phenol?
3-(oxiran-2-yl)phenol;phenol has a molecular weight of 230.26 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)phenol;phenol is sourced from PubChem (CID 87353327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).