spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile

C12H11NO2 — CID 10655689

IUPACspiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile
SMILESN#CC1CC12OCc1ccccc1CO2
InChIInChI=1S/C12H11NO2/c13-6-11-5-12(11)14-7-9-3-1-2-4-10(9)8-15-12/h1-4,11H,5,7-8H2
InChIKeyNOPLSZYXCSTIIU-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.97
Rot. Bonds

About spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile

spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile (PubChem CID 10655689) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile.

Molecular Properties

Compound Namespiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile
PubChem CID10655689
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Namespiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile
SMILESN#CC1CC12OCc1ccccc1CO2
InChIInChI=1S/C12H11NO2/c13-6-11-5-12(11)14-7-9-3-1-2-4-10(9)8-15-12/h1-4,11H,5,7-8H2
InChIKeyNOPLSZYXCSTIIU-UHFFFAOYSA-N
XLogP1.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile?
The IUPAC name of spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile (CID 10655689) is spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile.
What is the SMILES notation for spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile?
The canonical SMILES for spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile is N#CC1CC12OCc1ccccc1CO2.
What is the InChIKey of spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile?
The InChIKey is NOPLSZYXCSTIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c13-6-11-5-12(11)14-7-9-3-1-2-4-10(9)8-15-12/h1-4,11H,5,7-8H2.
What are the key properties of spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile?
spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile has a molecular weight of 201.23 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,5-dihydro-2,4-benzodioxepine-3,2'-cyclopropane]-1'-carbonitrile is sourced from PubChem (CID 10655689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).