1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one

C11H14O2 — CID 174635347

IUPAC1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=CC(C1)C(CC1CO1)C2=O
InChIInChI=1S/C11H14O2/c1-11-3-2-7(5-11)9(10(11)12)4-8-6-13-8/h2-3,7-9H,4-6H2,1H3
InChIKeyUQZMKGTXTNOMFF-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.56
Rot. Bonds2

About 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one

1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one (PubChem CID 174635347) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one
PubChem CID174635347
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=CC(C1)C(CC1CO1)C2=O
InChIInChI=1S/C11H14O2/c1-11-3-2-7(5-11)9(10(11)12)4-8-6-13-8/h2-3,7-9H,4-6H2,1H3
InChIKeyUQZMKGTXTNOMFF-UHFFFAOYSA-N
XLogP1.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one (CID 174635347) is 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one is CC12C=CC(C1)C(CC1CO1)C2=O.
What is the InChIKey of 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is UQZMKGTXTNOMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-11-3-2-7(5-11)9(10(11)12)4-8-6-13-8/h2-3,7-9H,4-6H2,1H3.
What are the key properties of 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one?
1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 174635347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).