(1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile

C15H14ClN — CID 10847853

IUPAC(1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2cccc(Cl)c2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C15H14ClN/c16-13-3-1-2-12(8-13)15-11-6-4-10(5-7-11)14(15)9-17/h1-4,6,8,10-11,14-15H,5,7H2/t10-,11+,14-,15-/m1/s1
InChIKeyABJGRTAPTFSOIH-BAESOJJISA-N
MW243.74 g/mol
LogP4.16
Rot. Bonds1

About (1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile

(1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 10847853) has the molecular formula C15H14ClN and a molecular weight of 243.74 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID10847853
Molecular FormulaC15H14ClN
Molecular Weight243.74 g/mol
Exact Mass243.08
IUPAC Name(1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2cccc(Cl)c2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C15H14ClN/c16-13-3-1-2-12(8-13)15-11-6-4-10(5-7-11)14(15)9-17/h1-4,6,8,10-11,14-15H,5,7H2/t10-,11+,14-,15-/m1/s1
InChIKeyABJGRTAPTFSOIH-BAESOJJISA-N
XLogP4.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 54.16
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,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of (1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 10847853) is (1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for (1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for (1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile is N#C[C@H]1[C@@H](c2cccc(Cl)c2)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is ABJGRTAPTFSOIH-BAESOJJISA-N. The full InChI is InChI=1S/C15H14ClN/c16-13-3-1-2-12(8-13)15-11-6-4-10(5-7-11)14(15)9-17/h1-4,6,8,10-11,14-15H,5,7H2/t10-,11+,14-,15-/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile?
(1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 243.74 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(3-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 10847853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).