2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile

C9H11NO — CID 22618974

IUPAC2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile
SMILESCC1C2C=CC(O2)C1CC#N
InChIInChI=1S/C9H11NO/c1-6-7(4-5-10)9-3-2-8(6)11-9/h2-3,6-9H,4H2,1H3
InChIKeyWNYYRLHJUPGWLY-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.49
Rot. Bonds1

About 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile

2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile (PubChem CID 22618974) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile
PubChem CID22618974
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile
SMILESCC1C2C=CC(O2)C1CC#N
InChIInChI=1S/C9H11NO/c1-6-7(4-5-10)9-3-2-8(6)11-9/h2-3,6-9H,4H2,1H3
InChIKeyWNYYRLHJUPGWLY-UHFFFAOYSA-N
XLogP1.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.49
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 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile?
The IUPAC name of 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile (CID 22618974) is 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile?
The canonical SMILES for 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile is CC1C2C=CC(O2)C1CC#N.
What is the InChIKey of 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile?
The InChIKey is WNYYRLHJUPGWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-6-7(4-5-10)9-3-2-8(6)11-9/h2-3,6-9H,4H2,1H3.
What are the key properties of 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile?
2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetonitrile is sourced from PubChem (CID 22618974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).