4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride

C9H11ClN2O3 — CID 171196666

IUPAC4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([C@@H]2CCN2)ccc1O
InChIInChI=1S/C9H10N2O3.ClH/c12-9-2-1-6(7-3-4-10-7)5-8(9)11(13)14;/h1-2,5,7,10,12H,3-4H2;1H/t7-;/m0./s1
InChIKeyABSPPCPXYYLVLR-FJXQXJEOSA-N
MW230.65 g/mol
LogP1.76
Rot. Bonds2

About 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride

4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride (PubChem CID 171196666) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
PubChem CID171196666
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([C@@H]2CCN2)ccc1O
InChIInChI=1S/C9H10N2O3.ClH/c12-9-2-1-6(7-3-4-10-7)5-8(9)11(13)14;/h1-2,5,7,10,12H,3-4H2;1H/t7-;/m0./s1
InChIKeyABSPPCPXYYLVLR-FJXQXJEOSA-N
XLogP1.76
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.76
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-[(2S)-aziridin-2-yl]-2-nitrophenol
CID 55263727
(2S)-2-(4-fluoro-3-nitrophenyl)azetidine
CID 55278282
5-[(2R)-azetidin-2-yl]-3-nitrobenzene-1,2-diol
CID 131543750
4-cyclopropyl-2-nitrophenol
CID 12608020
(2S)-2-(3-methyl-4-nitrophenyl)azetidine
CID 130744358
2-(3-methyl-4-nitrophenyl)azetidine
CID 130043332
3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride
CID 171195837
(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171196352
(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195947
5-[(2R)-azetidin-2-yl]-2-hydroxybenzoic acid;hydrochloride
CID 171197416
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
2-nitro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66518857

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride?
The IUPAC name of 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride (CID 171196666) is 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride is Cl.O=[N+]([O-])c1cc([C@@H]2CCN2)ccc1O.
What is the InChIKey of 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride?
The InChIKey is ABSPPCPXYYLVLR-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10N2O3.ClH/c12-9-2-1-6(7-3-4-10-7)5-8(9)11(13)14;/h1-2,5,7,10,12H,3-4H2;1H/t7-;/m0./s1.
What are the key properties of 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride?
4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride has a molecular weight of 230.65 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171196666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).