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

C16H15ClO — CID 67993864

IUPAC5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESO=C1Cc2cccc(Cl)c2CC12CC1C=CC2C1
InChIInChI=1S/C16H15ClO/c17-14-3-1-2-11-7-15(18)16(9-13(11)14)8-10-4-5-12(16)6-10/h1-5,10,12H,6-9H2
InChIKeyNVUZNHZWQANTJC-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.59
Rot. Bonds

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

5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 67993864) has the molecular formula C16H15ClO and a molecular weight of 258.75 g/mol. Its IUPAC name is 5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID67993864
Molecular FormulaC16H15ClO
Molecular Weight258.75 g/mol
Exact Mass258.08
IUPAC Name5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESO=C1Cc2cccc(Cl)c2CC12CC1C=CC2C1
InChIInChI=1S/C16H15ClO/c17-14-3-1-2-11-7-15(18)16(9-13(11)14)8-10-4-5-12(16)6-10/h1-5,10,12H,6-9H2
InChIKeyNVUZNHZWQANTJC-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 67993864) is 5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is O=C1Cc2cccc(Cl)c2CC12CC1C=CC2C1.
What is the InChIKey of 5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is NVUZNHZWQANTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO/c17-14-3-1-2-11-7-15(18)16(9-13(11)14)8-10-4-5-12(16)6-10/h1-5,10,12H,6-9H2.
What are the key properties of 5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 258.75 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 67993864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).