(2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate

C9H9NO3 — CID 12809439

IUPAC(2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate
SMILESCC(=O)OC1(C#N)CC2C=CC1O2
InChIInChI=1S/C9H9NO3/c1-6(11)13-9(5-10)4-7-2-3-8(9)12-7/h2-3,7-8H,4H2,1H3
InChIKeyKSHDCOZYDYCKOS-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.54
Rot. Bonds1

About (2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate

(2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate (PubChem CID 12809439) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate.

Molecular Properties

Compound Name(2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate
PubChem CID12809439
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate
SMILESCC(=O)OC1(C#N)CC2C=CC1O2
InChIInChI=1S/C9H9NO3/c1-6(11)13-9(5-10)4-7-2-3-8(9)12-7/h2-3,7-8H,4H2,1H3
InChIKeyKSHDCOZYDYCKOS-UHFFFAOYSA-N
XLogP0.54
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate?
The IUPAC name of (2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate (CID 12809439) is (2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate.
What is the SMILES notation for (2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate?
The canonical SMILES for (2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate is CC(=O)OC1(C#N)CC2C=CC1O2.
What is the InChIKey of (2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate?
The InChIKey is KSHDCOZYDYCKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6(11)13-9(5-10)4-7-2-3-8(9)12-7/h2-3,7-8H,4H2,1H3.
What are the key properties of (2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate?
(2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate has a molecular weight of 179.17 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl) acetate is sourced from PubChem (CID 12809439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).