methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate

C16H14BrN3O3 — CID 168549867

IUPACmethyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C)c(Br)cc1C(C)=O
InChIInChI=1S/C16H14BrN3O3/c1-8-4-13(11(9(2)21)5-12(8)17)20-7-10(6-18)14(19)15(20)16(22)23-3/h4-5,7H,19H2,1-3H3
InChIKeyVZEZJNFZSZCURU-UHFFFAOYSA-N
MW376.21 g/mol
LogP2.99
Rot. Bonds3

About methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate

methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168549867) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168549867
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Namemethyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C)c(Br)cc1C(C)=O
InChIInChI=1S/C16H14BrN3O3/c1-8-4-13(11(9(2)21)5-12(8)17)20-7-10(6-18)14(19)15(20)16(22)23-3/h4-5,7H,19H2,1-3H3
InChIKeyVZEZJNFZSZCURU-UHFFFAOYSA-N
XLogP2.99
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168546533
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-ethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546975
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate (CID 168549867) is methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(C)c(Br)cc1C(C)=O.
What is the InChIKey of methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is VZEZJNFZSZCURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c1-8-4-13(11(9(2)21)5-12(8)17)20-7-10(6-18)14(19)15(20)16(22)23-3/h4-5,7H,19H2,1-3H3.
What are the key properties of methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 376.21 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-acetyl-4-bromo-5-methylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168549867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).