methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate

C13H8BrFN2O2 — CID 129116886

IUPACmethyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1cc(Br)cc(F)c1C#N
InChIInChI=1S/C13H8BrFN2O2/c1-19-13(18)11-3-2-4-17(11)12-6-8(14)5-10(15)9(12)7-16/h2-6H,1H3
InChIKeyOSUIAPVBIBBRGL-UHFFFAOYSA-N
MW323.12 g/mol
LogP3.04
Rot. Bonds2

About methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate

methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate (PubChem CID 129116886) has the molecular formula C13H8BrFN2O2 and a molecular weight of 323.12 g/mol. Its IUPAC name is methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate
PubChem CID129116886
Molecular FormulaC13H8BrFN2O2
Molecular Weight323.12 g/mol
Exact Mass321.98
IUPAC Namemethyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1cc(Br)cc(F)c1C#N
InChIInChI=1S/C13H8BrFN2O2/c1-19-13(18)11-3-2-4-17(11)12-6-8(14)5-10(15)9(12)7-16/h2-6H,1H3
InChIKeyOSUIAPVBIBBRGL-UHFFFAOYSA-N
XLogP3.04
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.12
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69085214
methyl 1-(5-bromo-3-chloro-2-pyridinyl)pyrrole-2-carboxylate
CID 69084109
methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69085055
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550122
2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid
CID 130866987
4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile
CID 154621448
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 1-(2-cyanoacetyl)pyrrole-2-carboxylate
CID 141168327
methyl 5-ethynyl-1-methylpyrrole-2-carboxylate
CID 139401606
methyl 1-(2-fluorobenzoyl)pyrrole-2-carboxylate
CID 171483297

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate (CID 129116886) is methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate is COC(=O)c1cccn1-c1cc(Br)cc(F)c1C#N.
What is the InChIKey of methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate?
The InChIKey is OSUIAPVBIBBRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O2/c1-19-13(18)11-3-2-4-17(11)12-6-8(14)5-10(15)9(12)7-16/h2-6H,1H3.
What are the key properties of methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate?
methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate has a molecular weight of 323.12 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-2-cyano-3-fluorophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 129116886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).