2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol

C9H9BrClNO — CID 130912925

IUPAC2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol
SMILESOc1c(Cl)ccc(Br)c1[C@@H]1CCN1
InChIInChI=1S/C9H9BrClNO/c10-5-1-2-6(11)9(13)8(5)7-3-4-12-7/h1-2,7,12-13H,3-4H2/t7-/m0/s1
InChIKeyXDXRHONVXMQDJK-ZETCQYMHSA-N
MW262.53 g/mol
LogP2.84
Rot. Bonds1

About 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol

2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol (PubChem CID 130912925) has the molecular formula C9H9BrClNO and a molecular weight of 262.53 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol
PubChem CID130912925
Molecular FormulaC9H9BrClNO
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol
SMILESOc1c(Cl)ccc(Br)c1[C@@H]1CCN1
InChIInChI=1S/C9H9BrClNO/c10-5-1-2-6(11)9(13)8(5)7-3-4-12-7/h1-2,7,12-13H,3-4H2/t7-/m0/s1
InChIKeyXDXRHONVXMQDJK-ZETCQYMHSA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-chloro-2-[(3S)-morpholin-3-yl]phenol
CID 131447436
6-bromo-3-chloro-2-[(2S)-pyrrolidin-2-yl]phenol
CID 131173682
2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol
CID 130859989
2-[(2S)-azetidin-2-yl]-6-chloro-3-nitrophenol
CID 131374449
2-[(2R)-azetidin-2-yl]-4-bromo-3-hydroxybenzoic acid
CID 131498459
2-[(2S)-azetidin-2-yl]-3-bromo-5,6-difluorophenol
CID 130700324
(2S)-2-(2,6-dichlorophenyl)azetidine;hydrochloride
CID 171196615
6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol
CID 131008087
2-[(2R)-azetidin-2-yl]-4-bromo-6-chlorophenol
CID 130673866
6-chloro-3-methoxy-2-[(2R)-piperidin-2-yl]phenol
CID 131252293
2-(3-bromo-2,6-difluorophenyl)azetidine
CID 130061365
(2R)-2-(2-bromo-6-fluorophenyl)azetidine;hydrochloride
CID 171197230

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol (CID 130912925) is 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol is Oc1c(Cl)ccc(Br)c1[C@@H]1CCN1.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol?
The InChIKey is XDXRHONVXMQDJK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9BrClNO/c10-5-1-2-6(11)9(13)8(5)7-3-4-12-7/h1-2,7,12-13H,3-4H2/t7-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol?
2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol has a molecular weight of 262.53 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azetidin-2-yl]-3-bromo-6-chlorophenol is sourced from PubChem (CID 130912925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).