2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol

C10H12ClNO2 — CID 130657242

IUPAC2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol
SMILESOCc1cc(Cl)cc([C@@H]2CCN2)c1O
InChIInChI=1S/C10H12ClNO2/c11-7-3-6(5-13)10(14)8(4-7)9-1-2-12-9/h3-4,9,12-14H,1-2,5H2/t9-/m0/s1
InChIKeyPDSSSKOFCIFBHU-VIFPVBQESA-N
MW213.66 g/mol
LogP1.57
Rot. Bonds2

About 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol

2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol (PubChem CID 130657242) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol
PubChem CID130657242
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol
SMILESOCc1cc(Cl)cc([C@@H]2CCN2)c1O
InChIInChI=1S/C10H12ClNO2/c11-7-3-6(5-13)10(14)8(4-7)9-1-2-12-9/h3-4,9,12-14H,1-2,5H2/t9-/m0/s1
InChIKeyPDSSSKOFCIFBHU-VIFPVBQESA-N
XLogP1.57
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol (CID 130657242) is 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol is OCc1cc(Cl)cc([C@@H]2CCN2)c1O.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol?
The InChIKey is PDSSSKOFCIFBHU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-7-3-6(5-13)10(14)8(4-7)9-1-2-12-9/h3-4,9,12-14H,1-2,5H2/t9-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol?
2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol has a molecular weight of 213.66 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azetidin-2-yl]-4-chloro-6-(hydroxymethyl)phenol is sourced from PubChem (CID 130657242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).