bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

C16H22O2 — CID 68997709

IUPACbicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESC1=CC2CCC1C2.COC(=O)C1=CC2CCC1C2
InChIInChI=1S/C9H12O2.C7H10/c1-11-9(10)8-5-6-2-3-7(8)4-6;1-2-7-4-3-6(1)5-7/h5-7H,2-4H2,1H3;1-2,6-7H,3-5H2
InChIKeyJAUXXOOFULZLCL-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.49
Rot. Bonds1

About bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 68997709) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID68997709
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namebicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESC1=CC2CCC1C2.COC(=O)C1=CC2CCC1C2
InChIInChI=1S/C9H12O2.C7H10/c1-11-9(10)8-5-6-2-3-7(8)4-6;1-2-7-4-3-6(1)5-7/h5-7H,2-4H2,1H3;1-2,6-7H,3-5H2
InChIKeyJAUXXOOFULZLCL-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 68997709) is bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is C1=CC2CCC1C2.COC(=O)C1=CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is JAUXXOOFULZLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C7H10/c1-11-9(10)8-5-6-2-3-7(8)4-6;1-2-7-4-3-6(1)5-7/h5-7H,2-4H2,1H3;1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;methyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 68997709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).