5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one

C16H15ClO — CID 67993869

IUPAC5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESO=C1c2cccc(Cl)c2CCC12CC1C=CC2C1
InChIInChI=1S/C16H15ClO/c17-14-3-1-2-13-12(14)6-7-16(15(13)18)9-10-4-5-11(16)8-10/h1-5,10-11H,6-9H2
InChIKeyAJZLKXQCLCDTIP-UHFFFAOYSA-N
MW258.75 g/mol
LogP4.05
Rot. Bonds

About 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one

5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one (PubChem CID 67993869) has the molecular formula C16H15ClO and a molecular weight of 258.75 g/mol. Its IUPAC name is 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one.

Molecular Properties

Compound Name5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
PubChem CID67993869
Molecular FormulaC16H15ClO
Molecular Weight258.75 g/mol
Exact Mass258.08
IUPAC Name5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
SMILESO=C1c2cccc(Cl)c2CCC12CC1C=CC2C1
InChIInChI=1S/C16H15ClO/c17-14-3-1-2-13-12(14)6-7-16(15(13)18)9-10-4-5-11(16)8-10/h1-5,10-11H,6-9H2
InChIKeyAJZLKXQCLCDTIP-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The IUPAC name of 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one (CID 67993869) is 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one.
What is the SMILES notation for 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The canonical SMILES for 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one is O=C1c2cccc(Cl)c2CCC12CC1C=CC2C1.
What is the InChIKey of 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
The InChIKey is AJZLKXQCLCDTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO/c17-14-3-1-2-13-12(14)6-7-16(15(13)18)9-10-4-5-11(16)8-10/h1-5,10-11H,6-9H2.
What are the key properties of 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one?
5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one has a molecular weight of 258.75 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one is sourced from PubChem (CID 67993869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).