4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile

C22H16BrN3O — CID 153386880

IUPAC4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
SMILESCc1c(C(=O)CBr)c(C)n(-c2ccc(C#N)cc2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C22H16BrN3O/c1-14-21(20(27)11-23)15(2)26(19-9-5-17(13-25)6-10-19)22(14)18-7-3-16(12-24)4-8-18/h3-10H,11H2,1-2H3
InChIKeyZKGQYFXKVXKMAO-UHFFFAOYSA-N
MW418.29 g/mol
LogP5.08
Rot. Bonds4

About 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile

4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile (PubChem CID 153386880) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
PubChem CID153386880
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC Name4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
SMILESCc1c(C(=O)CBr)c(C)n(-c2ccc(C#N)cc2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C22H16BrN3O/c1-14-21(20(27)11-23)15(2)26(19-9-5-17(13-25)6-10-19)22(14)18-7-3-16(12-24)4-8-18/h3-10H,11H2,1-2H3
InChIKeyZKGQYFXKVXKMAO-UHFFFAOYSA-N
XLogP5.08
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
CID 153386590
4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
CID 153386872
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
CID 153386821
3-[3-(2-chloroacetyl)-1-(4-cyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-6-yl]propanoic acid;ethane
CID 144844732
2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337294
4-(3-bromoprop-1-en-2-yl)benzonitrile
CID 130210199
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile
CID 153386607
4-[4-fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)indol-1-yl]benzonitrile
CID 118085902
ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile
CID 153386587
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile?
The IUPAC name of 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile (CID 153386880) is 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile is Cc1c(C(=O)CBr)c(C)n(-c2ccc(C#N)cc2)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile?
The InChIKey is ZKGQYFXKVXKMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O/c1-14-21(20(27)11-23)15(2)26(19-9-5-17(13-25)6-10-19)22(14)18-7-3-16(12-24)4-8-18/h3-10H,11H2,1-2H3.
What are the key properties of 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile?
4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile has a molecular weight of 418.29 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile is sourced from PubChem (CID 153386880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).