(Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile

C13H16N2O — CID 134965882

IUPAC(Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile
SMILESCN(C)c1ccc([C@@H](O)C/C=C\C#N)cc1
InChIInChI=1S/C13H16N2O/c1-15(2)12-8-6-11(7-9-12)13(16)5-3-4-10-14/h3-4,6-9,13,16H,5H2,1-2H3/b4-3-/t13-/m0/s1
InChIKeyIMZGBJGRFPKPBX-SCOBNMCVSA-N
MW216.28 g/mol
LogP2.26
Rot. Bonds4

About (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile

(Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile (PubChem CID 134965882) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile
PubChem CID134965882
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile
SMILESCN(C)c1ccc([C@@H](O)C/C=C\C#N)cc1
InChIInChI=1S/C13H16N2O/c1-15(2)12-8-6-11(7-9-12)13(16)5-3-4-10-14/h3-4,6-9,13,16H,5H2,1-2H3/b4-3-/t13-/m0/s1
InChIKeyIMZGBJGRFPKPBX-SCOBNMCVSA-N
XLogP2.26
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile?
The IUPAC name of (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile (CID 134965882) is (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile is CN(C)c1ccc([C@@H](O)C/C=C\C#N)cc1.
What is the InChIKey of (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile?
The InChIKey is IMZGBJGRFPKPBX-SCOBNMCVSA-N. The full InChI is InChI=1S/C13H16N2O/c1-15(2)12-8-6-11(7-9-12)13(16)5-3-4-10-14/h3-4,6-9,13,16H,5H2,1-2H3/b4-3-/t13-/m0/s1.
What are the key properties of (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile?
(Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile has a molecular weight of 216.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S)-5-[4-(dimethylamino)phenyl]-5-hydroxypent-2-enenitrile is sourced from PubChem (CID 134965882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).