ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate

C13H12BrNO2 — CID 14643812

IUPACethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)c[nH]1
InChIInChI=1S/C13H12BrNO2/c1-2-17-13(16)12-7-10(8-15-12)9-3-5-11(14)6-4-9/h3-8,15H,2H2,1H3
InChIKeyMRGHPPZAWZLQBW-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.62
Rot. Bonds3

About ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate

ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 14643812) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
PubChem CID14643812
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Nameethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)c[nH]1
InChIInChI=1S/C13H12BrNO2/c1-2-17-13(16)12-7-10(8-15-12)9-3-5-11(14)6-4-9/h3-8,15H,2H2,1H3
InChIKeyMRGHPPZAWZLQBW-UHFFFAOYSA-N
XLogP3.62
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate (CID 14643812) is ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)cc2)c[nH]1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is MRGHPPZAWZLQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-2-17-13(16)12-7-10(8-15-12)9-3-5-11(14)6-4-9/h3-8,15H,2H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate?
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 294.15 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 14643812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).