2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

C14H21NO2 — CID 13044071

IUPAC2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESCCOC(OCC)C1C2C=CC(C2)C1CC#N
InChIInChI=1S/C14H21NO2/c1-3-16-14(17-4-2)13-11-6-5-10(9-11)12(13)7-8-15/h5-6,10-14H,3-4,7,9H2,1-2H3
InChIKeyCMQXHVRETJSNEQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.74
Rot. Bonds6

About 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (PubChem CID 13044071) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
PubChem CID13044071
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESCCOC(OCC)C1C2C=CC(C2)C1CC#N
InChIInChI=1S/C14H21NO2/c1-3-16-14(17-4-2)13-11-6-5-10(9-11)12(13)7-8-15/h5-6,10-14H,3-4,7,9H2,1-2H3
InChIKeyCMQXHVRETJSNEQ-UHFFFAOYSA-N
XLogP2.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The IUPAC name of 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (CID 13044071) is 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.
What is the SMILES notation for 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The canonical SMILES for 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is CCOC(OCC)C1C2C=CC(C2)C1CC#N.
What is the InChIKey of 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The InChIKey is CMQXHVRETJSNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-16-14(17-4-2)13-11-6-5-10(9-11)12(13)7-8-15/h5-6,10-14H,3-4,7,9H2,1-2H3.
What are the key properties of 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile has a molecular weight of 235.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is sourced from PubChem (CID 13044071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).