5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde

C11H14O2 — CID 87370337

IUPAC5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde
SMILESO=CC1=CC2CC1CC2CC1CO1
InChIInChI=1S/C11H14O2/c12-5-10-3-7-1-8(10)2-9(7)4-11-6-13-11/h3,5,7-9,11H,1-2,4,6H2
InChIKeySSXXBCNEZWSWQB-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.56
Rot. Bonds3

About 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde

5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde (PubChem CID 87370337) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde
PubChem CID87370337
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde
SMILESO=CC1=CC2CC1CC2CC1CO1
InChIInChI=1S/C11H14O2/c12-5-10-3-7-1-8(10)2-9(7)4-11-6-13-11/h3,5,7-9,11H,1-2,4,6H2
InChIKeySSXXBCNEZWSWQB-UHFFFAOYSA-N
XLogP1.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The IUPAC name of 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde (CID 87370337) is 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde.
What is the SMILES notation for 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The canonical SMILES for 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde is O=CC1=CC2CC1CC2CC1CO1.
What is the InChIKey of 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The InChIKey is SSXXBCNEZWSWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c12-5-10-3-7-1-8(10)2-9(7)4-11-6-13-11/h3,5,7-9,11H,1-2,4,6H2.
What are the key properties of 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde has a molecular weight of 178.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde is sourced from PubChem (CID 87370337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).