2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol

C9H9ClN2O3 — CID 131374449

IUPAC2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol
SMILESO=[N+]([O-])c1ccc(Cl)c(O)c1[C@@H]1CCN1
InChIInChI=1S/C9H9ClN2O3/c10-5-1-2-7(12(14)15)8(9(5)13)6-3-4-11-6/h1-2,6,11,13H,3-4H2/t6-/m0/s1
InChIKeySXKVEYOSEMIKDL-LURJTMIESA-N
MW228.63 g/mol
LogP1.99
Rot. Bonds2

About 2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol

2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol (PubChem CID 131374449) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol
PubChem CID131374449
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol
SMILESO=[N+]([O-])c1ccc(Cl)c(O)c1[C@@H]1CCN1
InChIInChI=1S/C9H9ClN2O3/c10-5-1-2-7(12(14)15)8(9(5)13)6-3-4-11-6/h1-2,6,11,13H,3-4H2/t6-/m0/s1
InChIKeySXKVEYOSEMIKDL-LURJTMIESA-N
XLogP1.99
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.99
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

6-methyl-3-nitro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 131336256
2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol
CID 130912925
5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol
CID 131543750
3-fluoro-6-nitro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 66519065
2-[(2S)-azetidin-2-yl]-4-bromo-6-nitrophenol
CID 131268033
4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
CID 171196666
(2S)-2-(3-methyl-4-nitrophenyl)azetidine
CID 130744358
2-(3-methyl-4-nitrophenyl)azetidine
CID 130043332
6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
CID 171301734
2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid
CID 131872084
(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195947
3-chloro-2-(chloromethyl)-6-nitrophenol
CID 154191043

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol (CID 131374449) is 2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol is O=[N+]([O-])c1ccc(Cl)c(O)c1[C@@H]1CCN1.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol?
The InChIKey is SXKVEYOSEMIKDL-LURJTMIESA-N. The full InChI is InChI=1S/C9H9ClN2O3/c10-5-1-2-7(12(14)15)8(9(5)13)6-3-4-11-6/h1-2,6,11,13H,3-4H2/t6-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol?
2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol has a molecular weight of 228.63 g/mol, XLogP of 1.99, 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]-6-chloro-3-nitrophenol is sourced from PubChem (CID 131374449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).