1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol

C12H12BrNO2 — CID 54101742

IUPAC1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol
SMILESCc1ccc(Cn2c(O)ccc2O)cc1Br
InChIInChI=1S/C12H12BrNO2/c1-8-2-3-9(6-10(8)13)7-14-11(15)4-5-12(14)16/h2-6,15-16H,7H2,1H3
InChIKeyNAYNJGOEQCMYNF-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.02
Rot. Bonds2

About 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol

1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol (PubChem CID 54101742) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol
PubChem CID54101742
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol
SMILESCc1ccc(Cn2c(O)ccc2O)cc1Br
InChIInChI=1S/C12H12BrNO2/c1-8-2-3-9(6-10(8)13)7-14-11(15)4-5-12(14)16/h2-6,15-16H,7H2,1H3
InChIKeyNAYNJGOEQCMYNF-UHFFFAOYSA-N
XLogP3.02
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
1-(4-Bromo-3-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53657619
1-(4-Bromophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53958857
1-(4-Bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 54564651
1-[2-(4-Fluorophenyl)ethyl]pyrrole-2,5-diol
CID 90738632
1-[(3-Bromo-4-fluorophenyl)methyl]pyrrole-2,5-diol
CID 91271720
1-[(4-Fluorophenyl)methyl]pyrrole-2,5-diol
CID 91345057
1-Benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 91401042
1-(4-Bromophenyl)-3-(iodomethyl)pyrrole-2,5-diol
CID 53678301
3-(Bromomethyl)-1-(4-methylphenyl)pyrrole-2,5-diol
CID 53751032
3-Bromo-1-[2-(4-chlorophenyl)ethyl]pyrrole-2,5-diol
CID 53798591
1-(1-Phenylbut-3-en-2-yl)pyrrole-2,5-diol
CID 53862360

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol (CID 54101742) is 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol is Cc1ccc(Cn2c(O)ccc2O)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol?
The InChIKey is NAYNJGOEQCMYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-8-2-3-9(6-10(8)13)7-14-11(15)4-5-12(14)16/h2-6,15-16H,7H2,1H3.
What are the key properties of 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol?
1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol has a molecular weight of 282.14 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methylphenyl)methyl]pyrrole-2,5-diol is sourced from PubChem (CID 54101742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).