methyl 4-bromo-1H-pyrrole-2-carboxylate

C6H6BrNO2 — CID 2763594

IUPACmethyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKeyZXFCRVGOHJHZNF-UHFFFAOYSA-N
MW204.02 g/mol
LogP1.56
Rot. Bonds1

About methyl 4-bromo-1H-pyrrole-2-carboxylate

methyl 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 2763594) has the molecular formula C6H6BrNO2 and a molecular weight of 204.02 g/mol. Its IUPAC name is methyl 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID2763594
Molecular FormulaC6H6BrNO2
Molecular Weight204.02 g/mol
Exact Mass202.96
IUPAC Namemethyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
InChIKeyZXFCRVGOHJHZNF-UHFFFAOYSA-N
XLogP1.56
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.02
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrole-2-Carboxylic Acid
CID 12473
4-bromo-1H-pyrrole-2-carboxylic acid
CID 2741381
Pyrrole-2-Carboxylate
CID 3330246
Methyl 5-bromopyridine-2-carboxylate
CID 7016458
Manzacidin A
CID 179267
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 11829727
4-bromo-1-methyl-1H-pyrrole-2-carboxylic acid
CID 8893259
Methyl pyrrole-2-carboxylate
CID 136930
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
Methyl 5-bromo-1H-pyrrole-2-carboxylate
CID 11600885
Pyridinium, 1-[2-[[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy]ethyl]-3-carboxy-, inner salt
CID 10472336

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-bromo-1H-pyrrole-2-carboxylate (CID 2763594) is methyl 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-1H-pyrrole-2-carboxylate is COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of methyl 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is ZXFCRVGOHJHZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3.
What are the key properties of methyl 4-bromo-1H-pyrrole-2-carboxylate?
methyl 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 204.02 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2763594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).