methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate

C13H13BrN2O2 — CID 134862267

IUPACmethyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2ccc(Br)cc2)n1C
InChIInChI=1S/C13H13BrN2O2/c1-16-11(13(17)18-2)7-8-12(16)15-10-5-3-9(14)4-6-10/h3-8,15H,1-2H3
InChIKeyLRECPIGPJJISKV-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.32
Rot. Bonds3

About methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate

methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate (PubChem CID 134862267) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate
PubChem CID134862267
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Namemethyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(Nc2ccc(Br)cc2)n1C
InChIInChI=1S/C13H13BrN2O2/c1-16-11(13(17)18-2)7-8-12(16)15-10-5-3-9(14)4-6-10/h3-8,15H,1-2H3
InChIKeyLRECPIGPJJISKV-UHFFFAOYSA-N
XLogP3.32
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(bromomethyl)-1-methyl-6-oxopyridine-2-carboxylate
CID 171784129
methyl 5-ethynyl-1-methylpyrrole-2-carboxylate
CID 139401606
methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate
CID 58009672
methyl 4-(4-bromoanilino)quinoline-2-carboxylate
CID 45499074
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate
CID 21465630
methyl 2-(4-bromoanilino)-3-fluoro-4-(methyliminomethylamino)benzoate
CID 143382823
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
CID 117225243
methyl 3-[2-[2-(4-bromoanilino)-2-oxoacetyl]pyrrol-1-yl]thiophene-2-carboxylate
CID 2767934

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate (CID 134862267) is methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(Nc2ccc(Br)cc2)n1C.
What is the InChIKey of methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate?
The InChIKey is LRECPIGPJJISKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-11(13(17)18-2)7-8-12(16)15-10-5-3-9(14)4-6-10/h3-8,15H,1-2H3.
What are the key properties of methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate?
methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 134862267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).