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

C10H12ClNO — CID 131008087

IUPAC6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol
SMILESCc1c(Cl)ccc([C@@H]2CCN2)c1O
InChIInChI=1S/C10H12ClNO/c1-6-8(11)3-2-7(10(6)13)9-4-5-12-9/h2-3,9,12-13H,4-5H2,1H3/t9-/m0/s1
InChIKeyRKYHYDXICACCPZ-VIFPVBQESA-N
MW197.66 g/mol
LogP2.39
Rot. Bonds1

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

6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol (PubChem CID 131008087) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol.

Molecular Properties

Compound Name6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol
PubChem CID131008087
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol
SMILESCc1c(Cl)ccc([C@@H]2CCN2)c1O
InChIInChI=1S/C10H12ClNO/c1-6-8(11)3-2-7(10(6)13)9-4-5-12-9/h2-3,9,12-13H,4-5H2,1H3/t9-/m0/s1
InChIKeyRKYHYDXICACCPZ-VIFPVBQESA-N
XLogP2.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol?
The IUPAC name of 6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol (CID 131008087) is 6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol.
What is the SMILES notation for 6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol?
The canonical SMILES for 6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol is Cc1c(Cl)ccc([C@@H]2CCN2)c1O.
What is the InChIKey of 6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol?
The InChIKey is RKYHYDXICACCPZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12ClNO/c1-6-8(11)3-2-7(10(6)13)9-4-5-12-9/h2-3,9,12-13H,4-5H2,1H3/t9-/m0/s1.
What are the key properties of 6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol?
6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol has a molecular weight of 197.66 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-azetidin-2-yl]-3-chloro-2-methylphenol is sourced from PubChem (CID 131008087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).