5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol

C12H16BrNO3 — CID 117486236

IUPAC5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol
SMILESCOc1cc(Br)c(C2CCCN2)c(O)c1OC
InChIInChI=1S/C12H16BrNO3/c1-16-9-6-7(13)10(8-4-3-5-14-8)11(15)12(9)17-2/h6,8,14-15H,3-5H2,1-2H3
InChIKeySAZZTBAYFKIFQE-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.60
Rot. Bonds3

About 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol

5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol (PubChem CID 117486236) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol.

Molecular Properties

Compound Name5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol
PubChem CID117486236
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol
SMILESCOc1cc(Br)c(C2CCCN2)c(O)c1OC
InChIInChI=1S/C12H16BrNO3/c1-16-9-6-7(13)10(8-4-3-5-14-8)11(15)12(9)17-2/h6,8,14-15H,3-5H2,1-2H3
InChIKeySAZZTBAYFKIFQE-UHFFFAOYSA-N
XLogP2.60
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486235
2-(2-bromo-4,6-dimethoxyphenyl)pyrrolidine
CID 117460943
4-bromo-3-fluoro-6-methoxy-2-piperidin-2-ylphenol
CID 117489094
2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 77131807
2-(2-bromo-5,6-dimethoxy-3-methylphenyl)piperidine
CID 117499567
2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117354943
(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 171196222
2-(6-bromo-2,3-dimethoxyphenyl)piperidine
CID 117483535
2,4,6-tribromo-3-[(2R)-pyrrolidin-2-yl]phenol
CID 131482992
3-chloro-4,5-dimethoxy-2-piperidin-2-ylphenol
CID 117432185
2-bromo-6-methoxy-4-[(2R)-piperidin-2-yl]phenol
CID 131429410
2,6-dimethoxy-4-[(2S)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196234

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol?
The IUPAC name of 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol (CID 117486236) is 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol.
What is the SMILES notation for 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol?
The canonical SMILES for 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol is COc1cc(Br)c(C2CCCN2)c(O)c1OC.
What is the InChIKey of 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol?
The InChIKey is SAZZTBAYFKIFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-16-9-6-7(13)10(8-4-3-5-14-8)11(15)12(9)17-2/h6,8,14-15H,3-5H2,1-2H3.
What are the key properties of 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol?
5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol has a molecular weight of 302.17 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol is sourced from PubChem (CID 117486236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).