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

C11H14BrNO2 — CID 84809503

IUPAC5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol
SMILESOc1cc(Br)cc(CC2CCNC2)c1O
InChIInChI=1S/C11H14BrNO2/c12-9-4-8(11(15)10(14)5-9)3-7-1-2-13-6-7/h4-5,7,13-15H,1-3,6H2
InChIKeyZBLJRQJQAYNSNS-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.01
Rot. Bonds2

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

5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol (PubChem CID 84809503) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol
PubChem CID84809503
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol
SMILESOc1cc(Br)cc(CC2CCNC2)c1O
InChIInChI=1S/C11H14BrNO2/c12-9-4-8(11(15)10(14)5-9)3-7-1-2-13-6-7/h4-5,7,13-15H,1-3,6H2
InChIKeyZBLJRQJQAYNSNS-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol
CID 84813511
2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol
CID 84794176
4-chloro-2-fluoro-6-(pyrrolidin-3-ylmethyl)phenol
CID 84793216
2-(pyrrolidin-3-ylmethyl)phenol
CID 82599560
4-bromo-3,5-difluoro-2-(pyrrolidin-3-ylmethyl)phenol
CID 84814975
2-fluoro-4-(pyrrolidin-3-ylmethyl)benzene-1,3-diol
CID 84781540
2-bromo-6-methyl-4-(pyrrolidin-3-ylmethyl)phenol
CID 84808877
2-chloro-3-methyl-6-(pyrrolidin-3-ylmethyl)phenol
CID 84790581
2,4-difluoro-6-(piperidin-3-ylmethyl)phenol
CID 84791352
3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol
CID 84812896
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
CID 84804659
5-methoxy-4-methyl-2-(pyrrolidin-3-ylmethyl)phenol
CID 84787982

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol?
The IUPAC name of 5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol (CID 84809503) is 5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol is Oc1cc(Br)cc(CC2CCNC2)c1O.
What is the InChIKey of 5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol?
The InChIKey is ZBLJRQJQAYNSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-9-4-8(11(15)10(14)5-9)3-7-1-2-13-6-7/h4-5,7,13-15H,1-3,6H2.
What are the key properties of 5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol?
5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol has a molecular weight of 272.14 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(pyrrolidin-3-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 84809503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).