3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile

C12H13BrN2O — CID 131346638

IUPAC3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile
SMILESN#Cc1cc(Br)c(O)c([C@@H]2CCCCN2)c1
InChIInChI=1S/C12H13BrN2O/c13-10-6-8(7-14)5-9(12(10)16)11-3-1-2-4-15-11/h5-6,11,15-16H,1-4H2/t11-/m0/s1
InChIKeyXHWGELORYYLFHK-NSHDSACASA-N
MW281.15 g/mol
LogP2.84
Rot. Bonds1

About 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile

3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile (PubChem CID 131346638) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile
PubChem CID131346638
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile
SMILESN#Cc1cc(Br)c(O)c([C@@H]2CCCCN2)c1
InChIInChI=1S/C12H13BrN2O/c13-10-6-8(7-14)5-9(12(10)16)11-3-1-2-4-15-11/h5-6,11,15-16H,1-4H2/t11-/m0/s1
InChIKeyXHWGELORYYLFHK-NSHDSACASA-N
XLogP2.84
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 171259776
3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid
CID 131317777
3-[(2R)-azetidin-2-yl]-5-fluoro-4-hydroxybenzonitrile
CID 130881763
2-hydroxy-3-[(2S)-piperidin-2-yl]benzonitrile
CID 131554616
2-bromo-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66519675
6-bromo-2,3-difluoro-4-pyrrolidin-2-ylphenol
CID 117445443
2-bromo-5-[(2R)-piperidin-2-yl]phenol
CID 130699877
4-bromo-2-piperidin-2-ylphenol
CID 82623427
2-(azetidin-2-yl)-6-bromo-4-fluorophenol
CID 131124098
2-[(2R)-azetidin-2-yl]-6-bromo-4-fluorophenol
CID 130983518
2-[(2R)-azetidin-2-yl]-6-bromo-4-ethylphenol
CID 130706474
4-bromo-2-methyl-6-pyrrolidin-2-ylphenol
CID 117393322

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile?
The IUPAC name of 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile (CID 131346638) is 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile is N#Cc1cc(Br)c(O)c([C@@H]2CCCCN2)c1.
What is the InChIKey of 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile?
The InChIKey is XHWGELORYYLFHK-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-10-6-8(7-14)5-9(12(10)16)11-3-1-2-4-15-11/h5-6,11,15-16H,1-4H2/t11-/m0/s1.
What are the key properties of 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile?
3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5-[(2S)-piperidin-2-yl]benzonitrile is sourced from PubChem (CID 131346638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).