methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate

C13H8BrClN2O2 — CID 71476111

IUPACmethyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2ccc(Cl)cc2)c(C#N)c1Br
InChIInChI=1S/C13H8BrClN2O2/c1-19-13(18)12-10(14)9(6-16)11(17-12)7-2-4-8(15)5-3-7/h2-5,17H,1H3
InChIKeyKVEVURFUAFTZBV-UHFFFAOYSA-N
MW339.58 g/mol
LogP3.76
Rot. Bonds2

About methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate

methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate (PubChem CID 71476111) has the molecular formula C13H8BrClN2O2 and a molecular weight of 339.58 g/mol. Its IUPAC name is methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate
PubChem CID71476111
Molecular FormulaC13H8BrClN2O2
Molecular Weight339.58 g/mol
Exact Mass337.95
IUPAC Namemethyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2ccc(Cl)cc2)c(C#N)c1Br
InChIInChI=1S/C13H8BrClN2O2/c1-19-13(18)12-10(14)9(6-16)11(17-12)7-2-4-8(15)5-3-7/h2-5,17H,1H3
InChIKeyKVEVURFUAFTZBV-UHFFFAOYSA-N
XLogP3.76
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate (CID 71476111) is methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(-c2ccc(Cl)cc2)c(C#N)c1Br.
What is the InChIKey of methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate?
The InChIKey is KVEVURFUAFTZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O2/c1-19-13(18)12-10(14)9(6-16)11(17-12)7-2-4-8(15)5-3-7/h2-5,17H,1H3.
What are the key properties of methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate?
methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate has a molecular weight of 339.58 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71476111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).