4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one

C10H12O2 — CID 172839118

IUPAC4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1CC2(CC3CO3)C=CC1C2
InChIInChI=1S/C10H12O2/c11-9-5-10(4-8-6-12-8)2-1-7(9)3-10/h1-2,7-8H,3-6H2
InChIKeyWOCZWHSOHCVCDI-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.31
Rot. Bonds2

About 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one

4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one (PubChem CID 172839118) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one
PubChem CID172839118
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1CC2(CC3CO3)C=CC1C2
InChIInChI=1S/C10H12O2/c11-9-5-10(4-8-6-12-8)2-1-7(9)3-10/h1-2,7-8H,3-6H2
InChIKeyWOCZWHSOHCVCDI-UHFFFAOYSA-N
XLogP1.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.31
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 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one (CID 172839118) is 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one is O=C1CC2(CC3CO3)C=CC1C2.
What is the InChIKey of 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is WOCZWHSOHCVCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-9-5-10(4-8-6-12-8)2-1-7(9)3-10/h1-2,7-8H,3-6H2.
What are the key properties of 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one?
4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 164.20 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 172839118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).