2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile

C11H14ClNO2 — CID 134967360

IUPAC2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile
SMILESN#CC1(Cl)CC2CCC1CC21OCCO1
InChIInChI=1S/C11H14ClNO2/c12-10(7-13)5-9-2-1-8(10)6-11(9)14-3-4-15-11/h8-9H,1-6H2
InChIKeyMQLXBRYVOQIZHP-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.05
Rot. Bonds

About 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile

2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile (PubChem CID 134967360) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile.

Molecular Properties

Compound Name2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile
PubChem CID134967360
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile
SMILESN#CC1(Cl)CC2CCC1CC21OCCO1
InChIInChI=1S/C11H14ClNO2/c12-10(7-13)5-9-2-1-8(10)6-11(9)14-3-4-15-11/h8-9H,1-6H2
InChIKeyMQLXBRYVOQIZHP-UHFFFAOYSA-N
XLogP2.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile?
The IUPAC name of 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile (CID 134967360) is 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile.
What is the SMILES notation for 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile?
The canonical SMILES for 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile is N#CC1(Cl)CC2CCC1CC21OCCO1.
What is the InChIKey of 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile?
The InChIKey is MQLXBRYVOQIZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c12-10(7-13)5-9-2-1-8(10)6-11(9)14-3-4-15-11/h8-9H,1-6H2.
What are the key properties of 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile?
2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile has a molecular weight of 227.69 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile is sourced from PubChem (CID 134967360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).