spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile

C14H19NO2 — CID 134357541

IUPACspiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile
SMILESN#CC1CCCCC2CC3(CC=C12)OCCO3
InChIInChI=1S/C14H19NO2/c15-10-12-4-2-1-3-11-9-14(6-5-13(11)12)16-7-8-17-14/h5,11-12H,1-4,6-9H2
InChIKeyGUPCGUQPOGEYGE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.78
Rot. Bonds

About spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile

spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile (PubChem CID 134357541) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile.

Molecular Properties

Compound Namespiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile
PubChem CID134357541
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namespiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile
SMILESN#CC1CCCCC2CC3(CC=C12)OCCO3
InChIInChI=1S/C14H19NO2/c15-10-12-4-2-1-3-11-9-14(6-5-13(11)12)16-7-8-17-14/h5,11-12H,1-4,6-9H2
InChIKeyGUPCGUQPOGEYGE-UHFFFAOYSA-N
XLogP2.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile?
The IUPAC name of spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile (CID 134357541) is spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile.
What is the SMILES notation for spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile?
The canonical SMILES for spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile is N#CC1CCCCC2CC3(CC=C12)OCCO3.
What is the InChIKey of spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile?
The InChIKey is GUPCGUQPOGEYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c15-10-12-4-2-1-3-11-9-14(6-5-13(11)12)16-7-8-17-14/h5,11-12H,1-4,6-9H2.
What are the key properties of spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile?
spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3,5,6,7,8,9,9a-octahydrobenzo[7]annulene-2,2'-1,3-dioxolane]-5-carbonitrile is sourced from PubChem (CID 134357541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).