(1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile

C13H13NO — CID 58379907

IUPAC(1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile
SMILESN#C[C@H]1CC[C@]12CCc1ccc(O)cc12
InChIInChI=1S/C13H13NO/c14-8-10-4-6-13(10)5-3-9-1-2-11(15)7-12(9)13/h1-2,7,10,15H,3-6H2/t10-,13-/m1/s1
InChIKeyVAGBBADTXWZBPQ-ZWNOBZJWSA-N
MW199.25 g/mol
LogP2.51
Rot. Bonds

About (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile

(1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile (PubChem CID 58379907) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile.

Molecular Properties

Compound Name(1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile
PubChem CID58379907
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile
SMILESN#C[C@H]1CC[C@]12CCc1ccc(O)cc12
InChIInChI=1S/C13H13NO/c14-8-10-4-6-13(10)5-3-9-1-2-11(15)7-12(9)13/h1-2,7,10,15H,3-6H2/t10-,13-/m1/s1
InChIKeyVAGBBADTXWZBPQ-ZWNOBZJWSA-N
XLogP2.51
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile?
The IUPAC name of (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile (CID 58379907) is (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile.
What is the SMILES notation for (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile?
The canonical SMILES for (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile is N#C[C@H]1CC[C@]12CCc1ccc(O)cc12.
What is the InChIKey of (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile?
The InChIKey is VAGBBADTXWZBPQ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H13NO/c14-8-10-4-6-13(10)5-3-9-1-2-11(15)7-12(9)13/h1-2,7,10,15H,3-6H2/t10-,13-/m1/s1.
What are the key properties of (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile?
(1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3S)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbonitrile is sourced from PubChem (CID 58379907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).