methyl 5-bromo-1H-pyrrole-2-carboxylate

C6H6BrNO2 — CID 11600885

IUPACmethyl 5-bromo-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(Br)[nH]1
InChIInChI=1S/C6H6BrNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3
InChIKeyZYBOXSDTMZRWBC-UHFFFAOYSA-N
MW204.02 g/mol
LogP1.56
Rot. Bonds1

About methyl 5-bromo-1H-pyrrole-2-carboxylate

methyl 5-bromo-1H-pyrrole-2-carboxylate (PubChem CID 11600885) has the molecular formula C6H6BrNO2 and a molecular weight of 204.02 g/mol. Its IUPAC name is methyl 5-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1H-pyrrole-2-carboxylate
PubChem CID11600885
Molecular FormulaC6H6BrNO2
Molecular Weight204.02 g/mol
Exact Mass202.96
IUPAC Namemethyl 5-bromo-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(Br)[nH]1
InChIInChI=1S/C6H6BrNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3
InChIKeyZYBOXSDTMZRWBC-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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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-bromo-1H-pyrrole-2-carboxylate (CID 11600885) is methyl 5-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(Br)[nH]1.
What is the InChIKey of methyl 5-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is ZYBOXSDTMZRWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3.
What are the key properties of methyl 5-bromo-1H-pyrrole-2-carboxylate?
methyl 5-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 5-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11600885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).