2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone

C15H16ClNO — CID 2794753

IUPAC2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIInChI=1S/C15H16ClNO/c1-10-4-6-13(7-5-10)17-11(2)8-14(12(17)3)15(18)9-16/h4-8H,9H2,1-3H3
InChIKeyBAEXXXPZKCRCQD-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.82
Rot. Bonds3

About 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone (PubChem CID 2794753) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
PubChem CID2794753
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIInChI=1S/C15H16ClNO/c1-10-4-6-13(7-5-10)17-11(2)8-14(12(17)3)15(18)9-16/h4-8H,9H2,1-3H3
InChIKeyBAEXXXPZKCRCQD-UHFFFAOYSA-N
XLogP3.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]ethan-1-one
CID 1536623
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
2-Methyl-1-p-tolyl-1,5,6,7-tetrahydro-indol-4-one
CID 2998089
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidylethan-1-one
CID 4095895
2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 705252
2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CID 705254
1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818778
1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2785416
2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 1537098
1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(piperidin-1-yl)ethanone
CID 675477
methyl 4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]butanoate
CID 2115242

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone (CID 2794753) is 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is BAEXXXPZKCRCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-10-4-6-13(7-5-10)17-11(2)8-14(12(17)3)15(18)9-16/h4-8H,9H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 261.75 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2794753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).