(1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile

C9H11N — CID 98571382

IUPAC(1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESN#C[C@H]1C[C@@H]2C=C[C@@H]1CC2
InChIInChI=1S/C9H11N/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,7-9H,2,4-5H2/t7-,8-,9-/m1/s1
InChIKeyWFLYMJQGWKVLTO-IWSPIJDZSA-N
MW133.19 g/mol
LogP2.11
Rot. Bonds

About (1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile

(1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 98571382) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is (1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID98571382
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name(1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESN#C[C@H]1C[C@@H]2C=C[C@@H]1CC2
InChIInChI=1S/C9H11N/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,7-9H,2,4-5H2/t7-,8-,9-/m1/s1
InChIKeyWFLYMJQGWKVLTO-IWSPIJDZSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of (1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 98571382) is (1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for (1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for (1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile is N#C[C@H]1C[C@@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is WFLYMJQGWKVLTO-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H11N/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,7-9H,2,4-5H2/t7-,8-,9-/m1/s1.
What are the key properties of (1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
(1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 133.19 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-bicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 98571382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).