2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane

C9H10O2 — CID 147979174

IUPAC2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane
SMILESCC1(OC2=CC=C=CC2)CO1
InChIInChI=1S/C9H10O2/c1-9(7-10-9)11-8-5-3-2-4-6-8/h3-5H,6-7H2,1H3
InChIKeyISWQRXQTZLCQQS-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.75
Rot. Bonds2

About 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane

2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane (PubChem CID 147979174) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane.

Molecular Properties

Compound Name2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane
PubChem CID147979174
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane
SMILESCC1(OC2=CC=C=CC2)CO1
InChIInChI=1S/C9H10O2/c1-9(7-10-9)11-8-5-3-2-4-6-8/h3-5H,6-7H2,1H3
InChIKeyISWQRXQTZLCQQS-UHFFFAOYSA-N
XLogP1.75
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane?
The IUPAC name of 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane (CID 147979174) is 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane.
What is the SMILES notation for 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane?
The canonical SMILES for 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane is CC1(OC2=CC=C=CC2)CO1.
What is the InChIKey of 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane?
The InChIKey is ISWQRXQTZLCQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-9(7-10-9)11-8-5-3-2-4-6-8/h3-5H,6-7H2,1H3.
What are the key properties of 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane?
2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane has a molecular weight of 150.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3,4-trien-1-yloxy-2-methyloxirane is sourced from PubChem (CID 147979174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).