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

C14H16BrN3O — CID 171298918

IUPAC4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
SMILESC=C[C@@H](c1c(Br)ccc(C#N)c1O)N1CCNCC1
InChIInChI=1S/C14H16BrN3O/c1-2-12(18-7-5-17-6-8-18)13-11(15)4-3-10(9-16)14(13)19/h2-4,12,17,19H,1,5-8H2/t12-/m0/s1
InChIKeyNYFWVTMUCVWRCV-LBPRGKRZSA-N
MW322.21 g/mol
LogP2.16
Rot. Bonds3

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

4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile (PubChem CID 171298918) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
PubChem CID171298918
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
SMILESC=C[C@@H](c1c(Br)ccc(C#N)c1O)N1CCNCC1
InChIInChI=1S/C14H16BrN3O/c1-2-12(18-7-5-17-6-8-18)13-11(15)4-3-10(9-16)14(13)19/h2-4,12,17,19H,1,5-8H2/t12-/m0/s1
InChIKeyNYFWVTMUCVWRCV-LBPRGKRZSA-N
XLogP2.16
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.16
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
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171301038
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171299879
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298950
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
4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171275414
2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171288588
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171298799
4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131631160

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The IUPAC name of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile (CID 171298918) is 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The canonical SMILES for 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile is C=C[C@@H](c1c(Br)ccc(C#N)c1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The InChIKey is NYFWVTMUCVWRCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-2-12(18-7-5-17-6-8-18)13-11(15)4-3-10(9-16)14(13)19/h2-4,12,17,19H,1,5-8H2/t12-/m0/s1.
What are the key properties of 4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.16, 3 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-ylprop-2-enyl]benzonitrile is sourced from PubChem (CID 171298918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).