methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate

C7H7Br2NO3 — CID 54697145

IUPACmethyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(O)c(Br)c(Br)n1C
InChIInChI=1S/C7H7Br2NO3/c1-10-4(7(12)13-2)5(11)3(8)6(10)9/h11H,1-2H3
InChIKeyJMAQJTNJOHLDRU-UHFFFAOYSA-N
MW312.95 g/mol
LogP2.04
Rot. Bonds1

About methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate

methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate (PubChem CID 54697145) has the molecular formula C7H7Br2NO3 and a molecular weight of 312.95 g/mol. Its IUPAC name is methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate
PubChem CID54697145
Molecular FormulaC7H7Br2NO3
Molecular Weight312.95 g/mol
Exact Mass310.88
IUPAC Namemethyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(O)c(Br)c(Br)n1C
InChIInChI=1S/C7H7Br2NO3/c1-10-4(7(12)13-2)5(11)3(8)6(10)9/h11H,1-2H3
InChIKeyJMAQJTNJOHLDRU-UHFFFAOYSA-N
XLogP2.04
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.95
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 1,3,5-trimethylpyrrole-2,4-dicarboxylate
CID 10036603
methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466
methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate
CID 86208035
methyl 5-bromo-1-methyl-2-propan-2-ylimidazole-4-carboxylate
CID 170432111
methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
dimethyl 2-chloro-1-methylimidazole-4,5-dicarboxylate
CID 71279168
3-(2-carboxy-4-methoxy-5-methoxycarbonyl-1-methylpyrrol-3-yl)-4-methoxy-5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 11048137
methyl 3-amino-4-cyano-1,5-dimethylpyrrole-2-carboxylate
CID 15893163
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate
CID 142205442
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate (CID 54697145) is methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate is COC(=O)c1c(O)c(Br)c(Br)n1C.
What is the InChIKey of methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate?
The InChIKey is JMAQJTNJOHLDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2NO3/c1-10-4(7(12)13-2)5(11)3(8)6(10)9/h11H,1-2H3.
What are the key properties of methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate?
methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate has a molecular weight of 312.95 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dibromo-3-hydroxy-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 54697145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).