1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol

C13H14BrNO2 — CID 90846729

IUPAC1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(Cc2cccc(Br)c2)c1O
InChIInChI=1S/C13H14BrNO2/c1-8-9(2)13(17)15(12(8)16)7-10-4-3-5-11(14)6-10/h3-6,16-17H,7H2,1-2H3
InChIKeyKLEJWDOZJBBGNT-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.33
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol

1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol (PubChem CID 90846729) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol
PubChem CID90846729
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(Cc2cccc(Br)c2)c1O
InChIInChI=1S/C13H14BrNO2/c1-8-9(2)13(17)15(12(8)16)7-10-4-3-5-11(14)6-10/h3-6,16-17H,7H2,1-2H3
InChIKeyKLEJWDOZJBBGNT-UHFFFAOYSA-N
XLogP3.33
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-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

1-(4-Bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 54564651
3-Benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91237343
1-[(3-Bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol
CID 91271720
1-[(4-Fluorophenyl)methyl]pyrrole-2,5-diol
CID 91345057
2-Benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
CID 91081531
3-(Bromomethyl)-1-(4-methylphenyl)pyrrole-2,5-diol
CID 53751032
1-(1-Phenylbut-3-en-2-yl)pyrrole-2,5-diol
CID 53862360
3-Ethenyl-1-ethyl-4-phenylpyrrole-2,5-diol
CID 53913084
1-Benzylpyrrole-2,5-diol
CID 54057101
1-[(3-Bromo-4-methylphenyl)methyl]pyrrole-2,5-diol
CID 54101742
2-(4-Bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
CID 54137069
2-Benzyl-4,7-dihydroisoindole-1,3-diol
CID 54163595

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol (CID 90846729) is 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(Cc2cccc(Br)c2)c1O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is KLEJWDOZJBBGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-8-9(2)13(17)15(12(8)16)7-10-4-3-5-11(14)6-10/h3-6,16-17H,7H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol?
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 296.16 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 90846729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).