2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol

C9H9BrN2O3 — CID 131268033

IUPAC2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)cc([C@@H]2CCN2)c1O
InChIInChI=1S/C9H9BrN2O3/c10-5-3-6(7-1-2-11-7)9(13)8(4-5)12(14)15/h3-4,7,11,13H,1-2H2/t7-/m0/s1
InChIKeyJJGKXRGMYKMNFF-ZETCQYMHSA-N
MW273.09 g/mol
LogP2.10
Rot. Bonds2

About 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol

2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol (PubChem CID 131268033) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol
PubChem CID131268033
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)cc([C@@H]2CCN2)c1O
InChIInChI=1S/C9H9BrN2O3/c10-5-3-6(7-1-2-11-7)9(13)8(4-5)12(14)15/h3-4,7,11,13H,1-2H2/t7-/m0/s1
InChIKeyJJGKXRGMYKMNFF-ZETCQYMHSA-N
XLogP2.10
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 52.10
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

4-bromo-2-nitro-6-[(2S)-piperidin-2-yl]phenol;hydrochloride
CID 171195223
5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol
CID 131543750
4-hydroxy-3-nitro-5-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 171259776
2-[(2S)-azetidin-2-yl]-4-bromo-6-methoxyphenol
CID 130699449
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-nitrophenol
CID 171214764
2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol
CID 131374449
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
CID 171196988
4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
CID 171196666
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171295805

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol (CID 131268033) is 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol is O=[N+]([O-])c1cc(Br)cc([C@@H]2CCN2)c1O.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol?
The InChIKey is JJGKXRGMYKMNFF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c10-5-3-6(7-1-2-11-7)9(13)8(4-5)12(14)15/h3-4,7,11,13H,1-2H2/t7-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol?
2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol has a molecular weight of 273.09 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 131268033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).