2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile

C9H11NO2 — CID 70421038

IUPAC2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile
SMILESN#CCC1=C(CO)C2CCC1O2
InChIInChI=1S/C9H11NO2/c10-4-3-6-7(5-11)9-2-1-8(6)12-9/h8-9,11H,1-3,5H2
InChIKeyDSDRTXFBTMPKKZ-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.75
Rot. Bonds2

About 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile

2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile (PubChem CID 70421038) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile
PubChem CID70421038
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile
SMILESN#CCC1=C(CO)C2CCC1O2
InChIInChI=1S/C9H11NO2/c10-4-3-6-7(5-11)9-2-1-8(6)12-9/h8-9,11H,1-3,5H2
InChIKeyDSDRTXFBTMPKKZ-UHFFFAOYSA-N
XLogP0.75
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.75
H-Bond Donors ≤ 51
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-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile (CID 70421038) is 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile is N#CCC1=C(CO)C2CCC1O2.
What is the InChIKey of 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile?
The InChIKey is DSDRTXFBTMPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-4-3-6-7(5-11)9-2-1-8(6)12-9/h8-9,11H,1-3,5H2.
What are the key properties of 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile?
2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile has a molecular weight of 165.19 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]acetonitrile is sourced from PubChem (CID 70421038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).