(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile

C15H16ClN — CID 18610714

IUPAC(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile
SMILESN#C[C@H]1C2CCC(CC2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C15H16ClN/c16-14-4-2-1-3-12(14)15-11-7-5-10(6-8-11)13(15)9-17/h1-4,10-11,13,15H,5-8H2/t10?,11?,13-,15+/m0/s1
InChIKeyDVOYEZGHVITLOL-JTEKXYAQSA-N
MW245.75 g/mol
LogP4.38
Rot. Bonds1

About (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile

(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile (PubChem CID 18610714) has the molecular formula C15H16ClN and a molecular weight of 245.75 g/mol. Its IUPAC name is (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile
PubChem CID18610714
Molecular FormulaC15H16ClN
Molecular Weight245.75 g/mol
Exact Mass245.10
IUPAC Name(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile
SMILESN#C[C@H]1C2CCC(CC2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C15H16ClN/c16-14-4-2-1-3-12(14)15-11-7-5-10(6-8-11)13(15)9-17/h1-4,10-11,13,15H,5-8H2/t10?,11?,13-,15+/m0/s1
InChIKeyDVOYEZGHVITLOL-JTEKXYAQSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]methanamine
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(2S)-2-(2-chlorophenyl)cyclobutan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile?
The IUPAC name of (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile (CID 18610714) is (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile.
What is the SMILES notation for (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile?
The canonical SMILES for (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile is N#C[C@H]1C2CCC(CC2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile?
The InChIKey is DVOYEZGHVITLOL-JTEKXYAQSA-N. The full InChI is InChI=1S/C15H16ClN/c16-14-4-2-1-3-12(14)15-11-7-5-10(6-8-11)13(15)9-17/h1-4,10-11,13,15H,5-8H2/t10?,11?,13-,15+/m0/s1.
What are the key properties of (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile?
(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile has a molecular weight of 245.75 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile is sourced from PubChem (CID 18610714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).