3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

C11H14BrNO2 — CID 117432721

IUPAC3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESOc1cc(CC2CCCN2)cc(Br)c1O
InChIInChI=1S/C11H14BrNO2/c12-9-5-7(6-10(14)11(9)15)4-8-2-1-3-13-8/h5-6,8,13-15H,1-4H2
InChIKeyDCRHCHLOSRXFLZ-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.15
Rot. Bonds2

About 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (PubChem CID 117432721) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
PubChem CID117432721
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESOc1cc(CC2CCCN2)cc(Br)c1O
InChIInChI=1S/C11H14BrNO2/c12-9-5-7(6-10(14)11(9)15)4-8-2-1-3-13-8/h5-6,8,13-15H,1-4H2
InChIKeyDCRHCHLOSRXFLZ-UHFFFAOYSA-N
XLogP2.15
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117301523
2-[(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]pyrrolidine
CID 117474628
2-fluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 82606233
2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 104688006
2-bromo-5-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117428488
3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
CID 117350354
2-[(3-bromo-2,5,6-trifluorophenyl)methyl]pyrrolidine
CID 117118294
2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 117471512
2-[(3,4,5-trimethylphenyl)methyl]pyrrolidine
CID 117292011
2-methoxy-6-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117316517
6-(piperidin-2-ylmethyl)-1,3-benzodioxol-4-ol
CID 117342511
2-[(3-bromo-4-cyclobutyloxyphenyl)methyl]pyrrolidine
CID 117495047

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The IUPAC name of 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (CID 117432721) is 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is Oc1cc(CC2CCCN2)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The InChIKey is DCRHCHLOSRXFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-9-5-7(6-10(14)11(9)15)4-8-2-1-3-13-8/h5-6,8,13-15H,1-4H2.
What are the key properties of 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol has a molecular weight of 272.14 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 117432721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).