4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride

C11H14BrClN2O3 — CID 171195223

IUPAC4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Br)cc([C@@H]2CCCCN2)c1O
InChIInChI=1S/C11H13BrN2O3.ClH/c12-7-5-8(9-3-1-2-4-13-9)11(15)10(6-7)14(16)17;/h5-6,9,13,15H,1-4H2;1H/t9-;/m0./s1
InChIKeyJREOOCLYXIYQEV-FVGYRXGTSA-N
MW337.60 g/mol
LogP3.30
Rot. Bonds2

About 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride

4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride (PubChem CID 171195223) has the molecular formula C11H14BrClN2O3 and a molecular weight of 337.60 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride
PubChem CID171195223
Molecular FormulaC11H14BrClN2O3
Molecular Weight337.60 g/mol
Exact Mass335.99
IUPAC Name4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Br)cc([C@@H]2CCCCN2)c1O
InChIInChI=1S/C11H13BrN2O3.ClH/c12-7-5-8(9-3-1-2-4-13-9)11(15)10(6-7)14(16)17;/h5-6,9,13,15H,1-4H2;1H/t9-;/m0./s1
InChIKeyJREOOCLYXIYQEV-FVGYRXGTSA-N
XLogP3.30
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol
CID 131268033
4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 171259776
(2R)-2-(2-nitrophenyl)piperidine;hydrochloride
CID 171195300
3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride
CID 171195837
(2R)-2-(4-fluoro-2-nitrophenyl)piperidine;hydrochloride
CID 171195482
4-bromo-2-methyl-6-pyrrolidin-2-ylphenol
CID 117393322
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
(2S)-2-(5-chloro-2-nitrophenyl)piperidine
CID 131335859
2-(2,4-dinitrophenyl)azepane
CID 57177004
(2S)-2-(4-fluoro-2-nitrophenyl)piperidine
CID 131395482
4-bromo-2-piperidin-2-ylphenol
CID 82623427
2-(4-fluoro-2-nitrophenyl)azepane
CID 113417343

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride?
The IUPAC name of 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride (CID 171195223) is 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride?
The canonical SMILES for 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride is Cl.O=[N+]([O-])c1cc(Br)cc([C@@H]2CCCCN2)c1O.
What is the InChIKey of 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride?
The InChIKey is JREOOCLYXIYQEV-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13BrN2O3.ClH/c12-7-5-8(9-3-1-2-4-13-9)11(15)10(6-7)14(16)17;/h5-6,9,13,15H,1-4H2;1H/t9-;/m0./s1.
What are the key properties of 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride?
4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride has a molecular weight of 337.60 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride is sourced from PubChem (CID 171195223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).