2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride

C9H10Cl3NO — CID 171196609

IUPAC2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride
SMILESCl.Oc1c(Cl)cc(Cl)cc1[C@@H]1CCN1
InChIInChI=1S/C9H9Cl2NO.ClH/c10-5-3-6(8-1-2-12-8)9(13)7(11)4-5;/h3-4,8,12-13H,1-2H2;1H/t8-;/m0./s1
InChIKeyNVGQWMIVQSDSOG-QRPNPIFTSA-N
MW254.54 g/mol
LogP3.16
Rot. Bonds1

About 2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride

2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride (PubChem CID 171196609) has the molecular formula C9H10Cl3NO and a molecular weight of 254.54 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride
PubChem CID171196609
Molecular FormulaC9H10Cl3NO
Molecular Weight254.54 g/mol
Exact Mass252.98
IUPAC Name2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride
SMILESCl.Oc1c(Cl)cc(Cl)cc1[C@@H]1CCN1
InChIInChI=1S/C9H9Cl2NO.ClH/c10-5-3-6(8-1-2-12-8)9(13)7(11)4-5;/h3-4,8,12-13H,1-2H2;1H/t8-;/m0./s1
InChIKeyNVGQWMIVQSDSOG-QRPNPIFTSA-N
XLogP3.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.54
LogP ≤ 53.16
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

2-[(2S)-azetidin-2-yl]-6-chloro-4-methylphenol
CID 55265546
2-[(2R)-azetidin-2-yl]-4-bromo-6-chlorophenol
CID 130673866
2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol
CID 130657242
(4S)-4-(3,5-dichloro-2-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 131574864
4-[(2R)-azetidin-2-yl]-3-chlorophenol
CID 130700334
5-(3,5-dichloro-2-hydroxyphenyl)imidazolidine-2,4-dione
CID 12901633
2-tert-butyl-4-chloro-6-pyrrolidin-2-ylphenol
CID 117387935
6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol
CID 131008087
2-[(2R)-azetidin-2-yl]-4-chloro-6-fluoroaniline
CID 130713903
2,4-dichloro-6-[(2S)-pyrrolidin-2-yl]aniline
CID 66519219
[2-[(2R)-azetidin-2-yl]-4-chlorophenyl]methanol
CID 130665382
3,5-dichloro-2-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196064

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride (CID 171196609) is 2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride is Cl.Oc1c(Cl)cc(Cl)cc1[C@@H]1CCN1.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride?
The InChIKey is NVGQWMIVQSDSOG-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9Cl2NO.ClH/c10-5-3-6(8-1-2-12-8)9(13)7(11)4-5;/h3-4,8,12-13H,1-2H2;1H/t8-;/m0./s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride?
2-[(2S)-azetidin-2-yl]-4,6-dichlorophenol;hydrochloride has a molecular weight of 254.54 g/mol, XLogP of 3.16, 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]-4,6-dichlorophenol;hydrochloride is sourced from PubChem (CID 171196609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).