2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol

C12H16BrNO3 — CID 117486235

IUPAC2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
SMILESCOc1cc(C2CCCN2)c(O)c(Br)c1OC
InChIInChI=1S/C12H16BrNO3/c1-16-9-6-7(8-4-3-5-14-8)11(15)10(13)12(9)17-2/h6,8,14-15H,3-5H2,1-2H3
InChIKeyMUEBBSCCVNXTNS-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.60
Rot. Bonds3

About 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol

2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol (PubChem CID 117486235) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol.

Molecular Properties

Compound Name2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
PubChem CID117486235
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
SMILESCOc1cc(C2CCCN2)c(O)c(Br)c1OC
InChIInChI=1S/C12H16BrNO3/c1-16-9-6-7(8-4-3-5-14-8)11(15)10(13)12(9)17-2/h6,8,14-15H,3-5H2,1-2H3
InChIKeyMUEBBSCCVNXTNS-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-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117354943
5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486236
2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 77131807
(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 171196222
5-bromo-4-methoxy-2-piperidin-2-ylphenol
CID 117460918
4-tert-butyl-2-methoxy-6-pyrrolidin-2-ylphenol
CID 117377260
2-(3-chloro-2-fluoro-4,5-dimethoxyphenyl)pyrrolidine
CID 117403491
2-(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)pyrrolidine
CID 117494926
2-(3,5-dibromo-2-methoxyphenyl)pyrrolidine
CID 3973161
4-methoxy-3-pyrrolidin-2-ylphenol
CID 55297215
2,6-dimethoxy-4-[(2S)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196234
2-(5-bromo-2-methoxy-3-methylphenyl)pyrrolidine
CID 117428409

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol?
The IUPAC name of 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol (CID 117486235) is 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol.
What is the SMILES notation for 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol?
The canonical SMILES for 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol is COc1cc(C2CCCN2)c(O)c(Br)c1OC.
What is the InChIKey of 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol?
The InChIKey is MUEBBSCCVNXTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-16-9-6-7(8-4-3-5-14-8)11(15)10(13)12(9)17-2/h6,8,14-15H,3-5H2,1-2H3.
What are the key properties of 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol?
2-bromo-3,4-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 2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol is sourced from PubChem (CID 117486235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).