4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol

C11H14BrNO4 — CID 53359902

IUPAC4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol
SMILESC[C@H](CO)[C@@H](C[N+](=O)[O-])c1cc(Br)ccc1O
InChIInChI=1S/C11H14BrNO4/c1-7(6-14)10(5-13(16)17)9-4-8(12)2-3-11(9)15/h2-4,7,10,14-15H,5-6H2,1H3/t7-,10-/m1/s1
InChIKeyTWUDOUCXXUXGNS-GMSGAONNSA-N
MW304.14 g/mol
LogP2.14
Rot. Bonds5

About 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol

4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol (PubChem CID 53359902) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol
PubChem CID53359902
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol
SMILESC[C@H](CO)[C@@H](C[N+](=O)[O-])c1cc(Br)ccc1O
InChIInChI=1S/C11H14BrNO4/c1-7(6-14)10(5-13(16)17)9-4-8(12)2-3-11(9)15/h2-4,7,10,14-15H,5-6H2,1H3/t7-,10-/m1/s1
InChIKeyTWUDOUCXXUXGNS-GMSGAONNSA-N
XLogP2.14
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol
CID 104583031
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631
2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride
CID 171198644
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
4-bromo-2-[1-(2-methylbutan-2-ylamino)ethyl]phenol
CID 104583909
(2S)-2-bromopropan-1-ol;nitric acid
CID 71377270
ethyl 2-(5-bromo-2-hydroxyphenyl)-2-hydroxyacetate
CID 117439456
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400
6-bromo-1-(1-hydroxypropan-2-yl)naphthalen-2-ol
CID 117451047
4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
2-[(1S)-1-amino-4-hydroxybutyl]-4-bromophenol
CID 171218170

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol?
The IUPAC name of 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol (CID 53359902) is 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol.
What is the SMILES notation for 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol is C[C@H](CO)[C@@H](C[N+](=O)[O-])c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol?
The InChIKey is TWUDOUCXXUXGNS-GMSGAONNSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-7(6-14)10(5-13(16)17)9-4-8(12)2-3-11(9)15/h2-4,7,10,14-15H,5-6H2,1H3/t7-,10-/m1/s1.
What are the key properties of 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol?
4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol has a molecular weight of 304.14 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2R,3S)-4-hydroxy-3-methyl-1-nitrobutan-2-yl]phenol is sourced from PubChem (CID 53359902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).