1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride

C13H14ClNO2 — CID 50874050

IUPAC1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1cc(C)cc(N2CC(C(=O)Cl)CC2=O)c1
InChIInChI=1S/C13H14ClNO2/c1-8-3-9(2)5-11(4-8)15-7-10(13(14)17)6-12(15)16/h3-5,10H,6-7H2,1-2H3
InChIKeyJVKSTRGFKAEUHZ-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.42
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride

1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 50874050) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID50874050
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1cc(C)cc(N2CC(C(=O)Cl)CC2=O)c1
InChIInChI=1S/C13H14ClNO2/c1-8-3-9(2)5-11(4-8)15-7-10(13(14)17)6-12(15)16/h3-5,10H,6-7H2,1-2H3
InChIKeyJVKSTRGFKAEUHZ-UHFFFAOYSA-N
XLogP2.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075693
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
(3R)-1-(3,5-dimethylphenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 40965916
1-(3,5-dimethylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 174964651
(3S)-N-(4-acetamidophenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220413
(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 98128605
(3R)-N-(2,6-dimethylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005185
1-(3,5-dimethylphenyl)-5-oxo-N-pentan-2-ylpyrrolidine-3-carboxamide
CID 17120866
(3S)-N-(3-chloro-2-methylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005208
(3S)-1-(3-iodophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 99988733
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691184

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride (CID 50874050) is 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride is Cc1cc(C)cc(N2CC(C(=O)Cl)CC2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is JVKSTRGFKAEUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-8-3-9(2)5-11(4-8)15-7-10(13(14)17)6-12(15)16/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 251.71 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 50874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).