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

C12H10BrNO2 — CID 117223326

IUPACmethyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]ccc1-c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO2/c1-16-12(15)11-10(6-7-14-11)8-2-4-9(13)5-3-8/h2-7,14H,1H3
InChIKeyKGKDIXUJIMMCAC-UHFFFAOYSA-N
MW280.12 g/mol
LogP3.23
Rot. Bonds2

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

methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 117223326) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate
PubChem CID117223326
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Namemethyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]ccc1-c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO2/c1-16-12(15)11-10(6-7-14-11)8-2-4-9(13)5-3-8/h2-7,14H,1H3
InChIKeyKGKDIXUJIMMCAC-UHFFFAOYSA-N
XLogP3.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate (CID 117223326) is methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]ccc1-c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is KGKDIXUJIMMCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c1-16-12(15)11-10(6-7-14-11)8-2-4-9(13)5-3-8/h2-7,14H,1H3.
What are the key properties of methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate?
methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 280.12 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 117223326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).