3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile

C18H23NO — CID 101457790

IUPAC3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile
SMILESC=C[C@@H](c1ccccc1)[C@]1(O)CCCC[C@H]1CCC#N
InChIInChI=1S/C18H23NO/c1-2-17(15-9-4-3-5-10-15)18(20)13-7-6-11-16(18)12-8-14-19/h2-5,9-10,16-17,20H,1,6-8,11-13H2/t16-,17-,18-/m0/s1
InChIKeyJMTVCHAIQLPOCN-BZSNNMDCSA-N
MW269.39 g/mol
LogP4.18
Rot. Bonds5

About 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile

3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile (PubChem CID 101457790) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile
PubChem CID101457790
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile
SMILESC=C[C@@H](c1ccccc1)[C@]1(O)CCCC[C@H]1CCC#N
InChIInChI=1S/C18H23NO/c1-2-17(15-9-4-3-5-10-15)18(20)13-7-6-11-16(18)12-8-14-19/h2-5,9-10,16-17,20H,1,6-8,11-13H2/t16-,17-,18-/m0/s1
InChIKeyJMTVCHAIQLPOCN-BZSNNMDCSA-N
XLogP4.18
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
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 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile?
The IUPAC name of 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile (CID 101457790) is 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile?
The canonical SMILES for 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile is C=C[C@@H](c1ccccc1)[C@]1(O)CCCC[C@H]1CCC#N.
What is the InChIKey of 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile?
The InChIKey is JMTVCHAIQLPOCN-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H23NO/c1-2-17(15-9-4-3-5-10-15)18(20)13-7-6-11-16(18)12-8-14-19/h2-5,9-10,16-17,20H,1,6-8,11-13H2/t16-,17-,18-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile?
3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile has a molecular weight of 269.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexyl]propanenitrile is sourced from PubChem (CID 101457790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).