2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile

C15H13ClN2O — CID 43145731

IUPAC2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccccc1C#N
InChIInChI=1S/C15H13ClN2O/c1-10-7-13(15(19)8-16)11(2)18(10)14-6-4-3-5-12(14)9-17/h3-7H,8H2,1-2H3
InChIKeyBOVRBQYQCCUQNJ-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.39
Rot. Bonds3

About 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile

2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile (PubChem CID 43145731) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
PubChem CID43145731
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CCl)c(C)n1-c1ccccc1C#N
InChIInChI=1S/C15H13ClN2O/c1-10-7-13(15(19)8-16)11(2)18(10)14-6-4-3-5-12(14)9-17/h3-7H,8H2,1-2H3
InChIKeyBOVRBQYQCCUQNJ-UHFFFAOYSA-N
XLogP3.39
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 103586829
1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 107809547
1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 64920064
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
CID 153386899
1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 82702738
2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114257777
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11500328
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile?
The IUPAC name of 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile (CID 43145731) is 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile is Cc1cc(C(=O)CCl)c(C)n1-c1ccccc1C#N.
What is the InChIKey of 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile?
The InChIKey is BOVRBQYQCCUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-10-7-13(15(19)8-16)11(2)18(10)14-6-4-3-5-12(14)9-17/h3-7H,8H2,1-2H3.
What are the key properties of 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile?
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 43145731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).