2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

C17H25NO2 — CID 21437395

IUPAC2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESCC1=C(C)C2CC1C(CC#N)C2COC1CCCCO1
InChIInChI=1S/C17H25NO2/c1-11-12(2)15-9-14(11)13(6-7-18)16(15)10-20-17-5-3-4-8-19-17/h13-17H,3-6,8-10H2,1-2H3
InChIKeyCPNDURZSFACIDY-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.66
Rot. Bonds4

About 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (PubChem CID 21437395) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.

Molecular Properties

Compound Name2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
PubChem CID21437395
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESCC1=C(C)C2CC1C(CC#N)C2COC1CCCCO1
InChIInChI=1S/C17H25NO2/c1-11-12(2)15-9-14(11)13(6-7-18)16(15)10-20-17-5-3-4-8-19-17/h13-17H,3-6,8-10H2,1-2H3
InChIKeyCPNDURZSFACIDY-UHFFFAOYSA-N
XLogP3.66
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.66
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 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The IUPAC name of 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (CID 21437395) is 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.
What is the SMILES notation for 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The canonical SMILES for 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is CC1=C(C)C2CC1C(CC#N)C2COC1CCCCO1.
What is the InChIKey of 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The InChIKey is CPNDURZSFACIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-12(2)15-9-14(11)13(6-7-18)16(15)10-20-17-5-3-4-8-19-17/h13-17H,3-6,8-10H2,1-2H3.
What are the key properties of 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile has a molecular weight of 275.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-3-(oxan-2-yloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is sourced from PubChem (CID 21437395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).