4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile

C16H20BrN3O — CID 171298950

IUPAC4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
SMILESC=CCC[C@@H](c1c(Br)ccc(C#N)c1O)N1CCNCC1
InChIInChI=1S/C16H20BrN3O/c1-2-3-4-14(20-9-7-19-8-10-20)15-13(17)6-5-12(11-18)16(15)21/h2,5-6,14,19,21H,1,3-4,7-10H2/t14-/m0/s1
InChIKeyJCWBUKNYTZWDSY-AWEZNQCLSA-N
MW350.26 g/mol
LogP2.94
Rot. Bonds5

About 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile

4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile (PubChem CID 171298950) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
PubChem CID171298950
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
SMILESC=CCC[C@@H](c1c(Br)ccc(C#N)c1O)N1CCNCC1
InChIInChI=1S/C16H20BrN3O/c1-2-3-4-14(20-9-7-19-8-10-20)15-13(17)6-5-12(11-18)16(15)21/h2,5-6,14,19,21H,1,3-4,7-10H2/t14-/m0/s1
InChIKeyJCWBUKNYTZWDSY-AWEZNQCLSA-N
XLogP2.94
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile
CID 171298926
6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300030
6-amino-3-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297552
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298672
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171298918
2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299631
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171288074
4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298923
2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301231
1-[(1R)-1-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
The IUPAC name of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile (CID 171298950) is 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
The canonical SMILES for 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile is C=CCC[C@@H](c1c(Br)ccc(C#N)c1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
The InChIKey is JCWBUKNYTZWDSY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-2-3-4-14(20-9-7-19-8-10-20)15-13(17)6-5-12(11-18)16(15)21/h2,5-6,14,19,21H,1,3-4,7-10H2/t14-/m0/s1.
What are the key properties of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile has a molecular weight of 350.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile is sourced from PubChem (CID 171298950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).