ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate

C14H14BrNO2 — CID 53254198

IUPACethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO2/c1-3-18-14(17)12-9(2)8-16-13(12)10-4-6-11(15)7-5-10/h4-8,16H,3H2,1-2H3
InChIKeyAKJFDSFOJFYJRN-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.93
Rot. Bonds3

About ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate

ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 53254198) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID53254198
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Nameethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO2/c1-3-18-14(17)12-9(2)8-16-13(12)10-4-6-11(15)7-5-10/h4-8,16H,3H2,1-2H3
InChIKeyAKJFDSFOJFYJRN-UHFFFAOYSA-N
XLogP3.93
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-methyl-2-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 134861602
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812
ethyl 2-ethyl-4-methyl-1H-pyrrole-3-carboxylate;molecular hydrogen
CID 171658230
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate
CID 95498236
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
ethyl 4-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 10965427
ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
CID 102741992
ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 53404615
ethyl 4-(4-bromophenyl)-1,2,6-trimethylindole-5-carboxylate
CID 23243976
ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate
CID 134952432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate (CID 53254198) is ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)c[nH]c1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is AKJFDSFOJFYJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-3-18-14(17)12-9(2)8-16-13(12)10-4-6-11(15)7-5-10/h4-8,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate?
ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 308.18 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53254198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).