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

C10H12BrNO2 — CID 130859989

IUPAC2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@@H]2CCN2)c1O
InChIInChI=1S/C10H12BrNO2/c1-14-8-3-2-6(11)9(10(8)13)7-4-5-12-7/h2-3,7,12-13H,4-5H2,1H3/t7-/m0/s1
InChIKeyNDDKQTVAKWECEG-ZETCQYMHSA-N
MW258.11 g/mol
LogP2.20
Rot. Bonds2

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

2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol (PubChem CID 130859989) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol
PubChem CID130859989
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@@H]2CCN2)c1O
InChIInChI=1S/C10H12BrNO2/c1-14-8-3-2-6(11)9(10(8)13)7-4-5-12-7/h2-3,7,12-13H,4-5H2,1H3/t7-/m0/s1
InChIKeyNDDKQTVAKWECEG-ZETCQYMHSA-N
XLogP2.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.20
H-Bond Donors ≤ 52
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]-3-bromo-6-methoxyphenol?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol (CID 130859989) is 2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol is COc1ccc(Br)c([C@@H]2CCN2)c1O.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol?
The InChIKey is NDDKQTVAKWECEG-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-14-8-3-2-6(11)9(10(8)13)7-4-5-12-7/h2-3,7,12-13H,4-5H2,1H3/t7-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol?
2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol has a molecular weight of 258.11 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol is sourced from PubChem (CID 130859989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).