(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile

C8H9NO — CID 134993275

IUPAC(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCC1C(C#N)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H9NO/c1-5-6(4-9)8-3-2-7(5)10-8/h2-3,5-8H,1H3/t5?,6?,7-,8+/m1/s1
InChIKeyWIWGXOPHIOJKQA-CRYROECRSA-N
MW135.17 g/mol
LogP1.10
Rot. Bonds

About (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile

(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 134993275) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID134993275
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCC1C(C#N)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H9NO/c1-5-6(4-9)8-3-2-7(5)10-8/h2-3,5-8H,1H3/t5?,6?,7-,8+/m1/s1
InChIKeyWIWGXOPHIOJKQA-CRYROECRSA-N
XLogP1.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.10
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 (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 134993275) is (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile is CC1C(C#N)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is WIWGXOPHIOJKQA-CRYROECRSA-N. The full InChI is InChI=1S/C8H9NO/c1-5-6(4-9)8-3-2-7(5)10-8/h2-3,5-8H,1H3/t5?,6?,7-,8+/m1/s1.
What are the key properties of (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 135.17 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 134993275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).