spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile

C11H9NO2 — CID 21437901

IUPACspiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile
SMILESN#CC1OC12COCc1ccccc12
InChIInChI=1S/C11H9NO2/c12-5-10-11(14-10)7-13-6-8-3-1-2-4-9(8)11/h1-4,10H,6-7H2
InChIKeyJMWGKESDCYTZPU-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.33
Rot. Bonds

About spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile

spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile (PubChem CID 21437901) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile.

Molecular Properties

Compound Namespiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile
PubChem CID21437901
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Namespiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile
SMILESN#CC1OC12COCc1ccccc12
InChIInChI=1S/C11H9NO2/c12-5-10-11(14-10)7-13-6-8-3-1-2-4-9(8)11/h1-4,10H,6-7H2
InChIKeyJMWGKESDCYTZPU-UHFFFAOYSA-N
XLogP1.33
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile?
The IUPAC name of spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile (CID 21437901) is spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile.
What is the SMILES notation for spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile?
The canonical SMILES for spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile is N#CC1OC12COCc1ccccc12.
What is the InChIKey of spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile?
The InChIKey is JMWGKESDCYTZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c12-5-10-11(14-10)7-13-6-8-3-1-2-4-9(8)11/h1-4,10H,6-7H2.
What are the key properties of spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile?
spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile is sourced from PubChem (CID 21437901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).