methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate

C13H12BrNO3 — CID 46769624

IUPACmethyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C13H12BrNO3/c1-7-10(13(17)18-2)12(16)11(15-7)8-3-5-9(14)6-4-8/h3-6,15-16H,1-2H3
InChIKeyHWFYMGZYVBUMRE-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.24
Rot. Bonds2

About methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate

methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 46769624) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID46769624
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Namemethyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C13H12BrNO3/c1-7-10(13(17)18-2)12(16)11(15-7)8-3-5-9(14)6-4-8/h3-6,15-16H,1-2H3
InChIKeyHWFYMGZYVBUMRE-UHFFFAOYSA-N
XLogP3.24
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate (CID 46769624) is methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2ccc(Br)cc2)c1O.
What is the InChIKey of methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is HWFYMGZYVBUMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-7-10(13(17)18-2)12(16)11(15-7)8-3-5-9(14)6-4-8/h3-6,15-16H,1-2H3.
What are the key properties of methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate?
methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46769624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).