spiro[3,4a-dihydroisochromene-4,2'-piperidine]

C13H17NO — CID 90961962

IUPACspiro[3,4a-dihydroisochromene-4,2'-piperidine]
SMILESC1=CC2=COCC3(CCCCN3)C2C=C1
InChIInChI=1S/C13H17NO/c1-2-6-12-11(5-1)9-15-10-13(12)7-3-4-8-14-13/h1-2,5-6,9,12,14H,3-4,7-8,10H2
InChIKeyIKJQZCBEGYTPIK-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.15
Rot. Bonds

About spiro[3,4a-dihydroisochromene-4,2'-piperidine]

spiro[3,4a-dihydroisochromene-4,2'-piperidine] (PubChem CID 90961962) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is spiro[3,4a-dihydroisochromene-4,2'-piperidine].

Molecular Properties

Compound Namespiro[3,4a-dihydroisochromene-4,2'-piperidine]
PubChem CID90961962
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Namespiro[3,4a-dihydroisochromene-4,2'-piperidine]
SMILESC1=CC2=COCC3(CCCCN3)C2C=C1
InChIInChI=1S/C13H17NO/c1-2-6-12-11(5-1)9-15-10-13(12)7-3-4-8-14-13/h1-2,5-6,9,12,14H,3-4,7-8,10H2
InChIKeyIKJQZCBEGYTPIK-UHFFFAOYSA-N
XLogP2.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[3,4a-dihydroisochromene-4,2'-piperidine]?
The IUPAC name of spiro[3,4a-dihydroisochromene-4,2'-piperidine] (CID 90961962) is spiro[3,4a-dihydroisochromene-4,2'-piperidine].
What is the SMILES notation for spiro[3,4a-dihydroisochromene-4,2'-piperidine]?
The canonical SMILES for spiro[3,4a-dihydroisochromene-4,2'-piperidine] is C1=CC2=COCC3(CCCCN3)C2C=C1.
What is the InChIKey of spiro[3,4a-dihydroisochromene-4,2'-piperidine]?
The InChIKey is IKJQZCBEGYTPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-6-12-11(5-1)9-15-10-13(12)7-3-4-8-14-13/h1-2,5-6,9,12,14H,3-4,7-8,10H2.
What are the key properties of spiro[3,4a-dihydroisochromene-4,2'-piperidine]?
spiro[3,4a-dihydroisochromene-4,2'-piperidine] has a molecular weight of 203.29 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4a-dihydroisochromene-4,2'-piperidine] is sourced from PubChem (CID 90961962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).