3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

C15H13ClN2O — CID 2478622

IUPAC3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O/c1-10-9-14(15(19)7-8-17)11(2)18(10)13-5-3-12(16)4-6-13/h3-6,9H,7H2,1-2H3
InChIKeyLIYAMILFMNETHF-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.84
Rot. Bonds3

About 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (PubChem CID 2478622) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
PubChem CID2478622
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O/c1-10-9-14(15(19)7-8-17)11(2)18(10)13-5-3-12(16)4-6-13/h3-6,9H,7H2,1-2H3
InChIKeyLIYAMILFMNETHF-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17426625
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone
CID 148921903
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone
CID 71006969
2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile
CID 100523120
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (CID 2478622) is 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The InChIKey is LIYAMILFMNETHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-10-9-14(15(19)7-8-17)11(2)18(10)13-5-3-12(16)4-6-13/h3-6,9H,7H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile has a molecular weight of 272.74 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 2478622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).