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

C15H18BrN3O — CID 171298926

IUPAC4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile
SMILESC=CC[C@@H](c1c(Br)ccc(C#N)c1O)N1CCNCC1
InChIInChI=1S/C15H18BrN3O/c1-2-3-13(19-8-6-18-7-9-19)14-12(16)5-4-11(10-17)15(14)20/h2,4-5,13,18,20H,1,3,6-9H2/t13-/m0/s1
InChIKeyOGRVQVISNGINLV-ZDUSSCGKSA-N
MW336.23 g/mol
LogP2.55
Rot. Bonds4

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

4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile (PubChem CID 171298926) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile
PubChem CID171298926
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile
SMILESC=CC[C@@H](c1c(Br)ccc(C#N)c1O)N1CCNCC1
InChIInChI=1S/C15H18BrN3O/c1-2-3-13(19-8-6-18-7-9-19)14-12(16)5-4-11(10-17)15(14)20/h2,4-5,13,18,20H,1,3,6-9H2/t13-/m0/s1
InChIKeyOGRVQVISNGINLV-ZDUSSCGKSA-N
XLogP2.55
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.55
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-ylpent-4-enyl]benzonitrile
CID 171298950
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171298918
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968
4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298923
4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
CID 171301412
6-bromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]-3-(trifluoromethyl)phenol
CID 171299446
4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
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
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297328

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile?
The IUPAC name of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile (CID 171298926) is 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile?
The canonical SMILES for 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile is C=CC[C@@H](c1c(Br)ccc(C#N)c1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile?
The InChIKey is OGRVQVISNGINLV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-2-3-13(19-8-6-18-7-9-19)14-12(16)5-4-11(10-17)15(14)20/h2,4-5,13,18,20H,1,3,6-9H2/t13-/m0/s1.
What are the key properties of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile?
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile has a molecular weight of 336.23 g/mol, XLogP of 2.55, 4 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-ylbut-3-enyl]benzonitrile is sourced from PubChem (CID 171298926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).