5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one

C14H16ClNO — CID 82131386

IUPAC5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one
SMILESO=C1NCC2(CCCCC2)c2c(Cl)cccc21
InChIInChI=1S/C14H16ClNO/c15-11-6-4-5-10-12(11)14(9-16-13(10)17)7-2-1-3-8-14/h4-6H,1-3,7-9H2,(H,16,17)
InChIKeyFHEHNVNDCVQTIT-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.29
Rot. Bonds

About 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one

5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one (PubChem CID 82131386) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one
PubChem CID82131386
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one
SMILESO=C1NCC2(CCCCC2)c2c(Cl)cccc21
InChIInChI=1S/C14H16ClNO/c15-11-6-4-5-10-12(11)14(9-16-13(10)17)7-2-1-3-8-14/h4-6H,1-3,7-9H2,(H,16,17)
InChIKeyFHEHNVNDCVQTIT-UHFFFAOYSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one?
The IUPAC name of 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one (CID 82131386) is 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one.
What is the SMILES notation for 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one?
The canonical SMILES for 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one is O=C1NCC2(CCCCC2)c2c(Cl)cccc21.
What is the InChIKey of 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one?
The InChIKey is FHEHNVNDCVQTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-11-6-4-5-10-12(11)14(9-16-13(10)17)7-2-1-3-8-14/h4-6H,1-3,7-9H2,(H,16,17).
What are the key properties of 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one?
5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one has a molecular weight of 249.74 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorospiro[2,3-dihydroisoquinoline-4,1'-cyclohexane]-1-one is sourced from PubChem (CID 82131386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).