spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one

C12H13NO — CID 112714834

IUPACspiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one
SMILESO=C1c2ccncc2CCC12CCC2
InChIInChI=1S/C12H13NO/c14-11-10-3-7-13-8-9(10)2-6-12(11)4-1-5-12/h3,7-8H,1-2,4-6H2
InChIKeyYOXXLDDJOFQQBM-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.38
Rot. Bonds

About spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one

spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one (PubChem CID 112714834) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one.

Molecular Properties

Compound Namespiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one
PubChem CID112714834
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Namespiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one
SMILESO=C1c2ccncc2CCC12CCC2
InChIInChI=1S/C12H13NO/c14-11-10-3-7-13-8-9(10)2-6-12(11)4-1-5-12/h3,7-8H,1-2,4-6H2
InChIKeyYOXXLDDJOFQQBM-UHFFFAOYSA-N
XLogP2.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one?
The IUPAC name of spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one (CID 112714834) is spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one.
What is the SMILES notation for spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one?
The canonical SMILES for spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one is O=C1c2ccncc2CCC12CCC2.
What is the InChIKey of spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one?
The InChIKey is YOXXLDDJOFQQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c14-11-10-3-7-13-8-9(10)2-6-12(11)4-1-5-12/h3,7-8H,1-2,4-6H2.
What are the key properties of spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one?
spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one has a molecular weight of 187.24 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7,8-dihydroisoquinoline-6,1'-cyclobutane]-5-one is sourced from PubChem (CID 112714834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).