1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one

C15H16ClNO — CID 82133166

IUPAC1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cc(C)n(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C15H16ClNO/c1-10-7-13(8-11(2)18)12(3)17(10)15-6-4-5-14(16)9-15/h4-7,9H,8H2,1-3H3
InChIKeyKVTPYRGNKDIVGM-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.88
Rot. Bonds3

About 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one

1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one (PubChem CID 82133166) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
PubChem CID82133166
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cc(C)n(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C15H16ClNO/c1-10-7-13(8-11(2)18)12(3)17(10)15-6-4-5-14(16)9-15/h4-7,9H,8H2,1-3H3
InChIKeyKVTPYRGNKDIVGM-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82135247
1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928587
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
CID 3039305
2-[1-(3-chlorophenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419701
1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82132146
1-(3-chlorophenyl)propan-2-one
CID 2734097
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276177
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119235006
2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
CID 60582355
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 170891353

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
The IUPAC name of 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one (CID 82133166) is 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one is CC(=O)Cc1cc(C)n(-c2cccc(Cl)c2)c1C.
What is the InChIKey of 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
The InChIKey is KVTPYRGNKDIVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-10-7-13(8-11(2)18)12(3)17(10)15-6-4-5-14(16)9-15/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one has a molecular weight of 261.75 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one is sourced from PubChem (CID 82133166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).