2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C11H15NO — CID 130513963

IUPAC2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESC/C=C/CC1(C#N)CC2CCC1O2
InChIInChI=1S/C11H15NO/c1-2-3-6-11(8-12)7-9-4-5-10(11)13-9/h2-3,9-10H,4-7H2,1H3/b3-2+
InChIKeyBXCILQJHYPIREI-NSCUHMNNSA-N
MW177.25 g/mol
LogP2.41
Rot. Bonds2

About 2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 130513963) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID130513963
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESC/C=C/CC1(C#N)CC2CCC1O2
InChIInChI=1S/C11H15NO/c1-2-3-6-11(8-12)7-9-4-5-10(11)13-9/h2-3,9-10H,4-7H2,1H3/b3-2+
InChIKeyBXCILQJHYPIREI-NSCUHMNNSA-N
XLogP2.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.41
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-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 130513963) is 2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is C/C=C/CC1(C#N)CC2CCC1O2.
What is the InChIKey of 2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is BXCILQJHYPIREI-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-3-6-11(8-12)7-9-4-5-10(11)13-9/h2-3,9-10H,4-7H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 130513963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).