1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile

C10H13NO — CID 2724147

IUPAC1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCOC12C=CC(CC1)CC2C#N
InChIInChI=1S/C10H13NO/c1-12-10-4-2-8(3-5-10)6-9(10)7-11/h2,4,8-9H,3,5-6H2,1H3
InChIKeyXQFSLPUVWRXWSQ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.88
Rot. Bonds1

About 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile

1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 2724147) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID2724147
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCOC12C=CC(CC1)CC2C#N
InChIInChI=1S/C10H13NO/c1-12-10-4-2-8(3-5-10)6-9(10)7-11/h2,4,8-9H,3,5-6H2,1H3
InChIKeyXQFSLPUVWRXWSQ-UHFFFAOYSA-N
XLogP1.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 2724147) is 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile is COC12C=CC(CC1)CC2C#N.
What is the InChIKey of 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is XQFSLPUVWRXWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-12-10-4-2-8(3-5-10)6-9(10)7-11/h2,4,8-9H,3,5-6H2,1H3.
What are the key properties of 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile?
1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 2724147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).