5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile

C14H12BrN3O — CID 659884

IUPAC5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile
SMILESCC(=O)c1c(N)c(C#N)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C14H12BrN3O/c1-8-12(7-16)13(17)14(9(2)19)18(8)11-5-3-10(15)4-6-11/h3-6H,17H2,1-2H3
InChIKeyIMBRGYWDKVQPQC-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.20
Rot. Bonds2

About 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile

5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile (PubChem CID 659884) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile
PubChem CID659884
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile
SMILESCC(=O)c1c(N)c(C#N)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C14H12BrN3O/c1-8-12(7-16)13(17)14(9(2)19)18(8)11-5-3-10(15)4-6-11/h3-6H,17H2,1-2H3
InChIKeyIMBRGYWDKVQPQC-UHFFFAOYSA-N
XLogP3.20
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenyl-1H-pyrrol-3-yl]-N,N-dimethylimidoformamide
CID 2836475
N-(4-bromophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155527652
N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155569262
2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
CID 750242
N'-[2-benzoyl-1-(4-bromophenyl)-4-cyano-5-methyl-1H-pyrrol-3-yl]-N,N-dimethylimidoformamide
CID 2838686
4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 1207827
6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenyl-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 1069574
4-amino-5-benzoyl-1-(cyanomethyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 1207843
4-amino-5-benzoyl-2-methyl-1-phenyl-1H-pyrrole-3-carbonitrile
CID 759787
4-Amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile
CID 1040369
4-Amino-5-benzoyl-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile
CID 1208340
2-amino-N-(4-bromophenyl)-1-cyano-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 171855042

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile (CID 659884) is 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile is CC(=O)c1c(N)c(C#N)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile?
The InChIKey is IMBRGYWDKVQPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-8-12(7-16)13(17)14(9(2)19)18(8)11-5-3-10(15)4-6-11/h3-6H,17H2,1-2H3.
What are the key properties of 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile?
5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 659884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).