methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate

C6H4Br3NO2 — CID 13152807

IUPACmethyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(Br)c(Br)c1Br
InChIInChI=1S/C6H4Br3NO2/c1-12-6(11)4-2(7)3(8)5(9)10-4/h10H,1H3
InChIKeyJKARVVJCKXGAHO-UHFFFAOYSA-N
MW361.82 g/mol
LogP3.09
Rot. Bonds1

About methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate

methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate (PubChem CID 13152807) has the molecular formula C6H4Br3NO2 and a molecular weight of 361.82 g/mol. Its IUPAC name is methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate
PubChem CID13152807
Molecular FormulaC6H4Br3NO2
Molecular Weight361.82 g/mol
Exact Mass358.78
IUPAC Namemethyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(Br)c(Br)c1Br
InChIInChI=1S/C6H4Br3NO2/c1-12-6(11)4-2(7)3(8)5(9)10-4/h10H,1H3
InChIKeyJKARVVJCKXGAHO-UHFFFAOYSA-N
XLogP3.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4,5-dibromo-3-chloro-1H-pyrrole-2-carboxylate
CID 23243632
methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
CID 162683491
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466
methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate
CID 131508040
dimethyl 3-methoxy-4-[4-methoxy-2,5-bis(methoxycarbonyl)-1H-pyrrol-3-yl]-1H-pyrrole-2,5-dicarboxylate
CID 11004400
methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate
CID 71476111
methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate
CID 147025487
dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate
CID 3573953
methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
CID 70096824
methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 155122581
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate (CID 13152807) is methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(Br)c(Br)c1Br.
What is the InChIKey of methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate?
The InChIKey is JKARVVJCKXGAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br3NO2/c1-12-6(11)4-2(7)3(8)5(9)10-4/h10H,1H3.
What are the key properties of methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate?
methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate has a molecular weight of 361.82 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 13152807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).