methyl 4-bromo-1-methylpyrrole-2-carboxylate

C7H8BrNO2 — CID 11424498

IUPACmethyl 4-bromo-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1C
InChIInChI=1S/C7H8BrNO2/c1-9-4-5(8)3-6(9)7(10)11-2/h3-4H,1-2H3
InChIKeyXYZFZMSLKMPMGW-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.57
Rot. Bonds1

About methyl 4-bromo-1-methylpyrrole-2-carboxylate

methyl 4-bromo-1-methylpyrrole-2-carboxylate (PubChem CID 11424498) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is methyl 4-bromo-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-methylpyrrole-2-carboxylate
PubChem CID11424498
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Namemethyl 4-bromo-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1C
InChIInChI=1S/C7H8BrNO2/c1-9-4-5(8)3-6(9)7(10)11-2/h3-4H,1-2H3
InChIKeyXYZFZMSLKMPMGW-UHFFFAOYSA-N
XLogP1.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-bromo-1-methylpyrrole-2-carboxylate (CID 11424498) is methyl 4-bromo-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(Br)cn1C.
What is the InChIKey of methyl 4-bromo-1-methylpyrrole-2-carboxylate?
The InChIKey is XYZFZMSLKMPMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-9-4-5(8)3-6(9)7(10)11-2/h3-4H,1-2H3.
What are the key properties of methyl 4-bromo-1-methylpyrrole-2-carboxylate?
methyl 4-bromo-1-methylpyrrole-2-carboxylate has a molecular weight of 218.05 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 11424498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).