1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride

C13H13BrClNO2 — CID 132593404

IUPAC1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1c(Br)ccc(N2CC(C(=O)Cl)CC2=O)c1C
InChIInChI=1S/C13H13BrClNO2/c1-7-8(2)11(4-3-10(7)14)16-6-9(13(15)18)5-12(16)17/h3-4,9H,5-6H2,1-2H3
InChIKeyPAJUVLNUSXACNY-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.18
Rot. Bonds2

About 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride

1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 132593404) has the molecular formula C13H13BrClNO2 and a molecular weight of 330.61 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID132593404
Molecular FormulaC13H13BrClNO2
Molecular Weight330.61 g/mol
Exact Mass328.98
IUPAC Name1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1c(Br)ccc(N2CC(C(=O)Cl)CC2=O)c1C
InChIInChI=1S/C13H13BrClNO2/c1-7-8(2)11(4-3-10(7)14)16-6-9(13(15)18)5-12(16)17/h3-4,9H,5-6H2,1-2H3
InChIKeyPAJUVLNUSXACNY-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.18
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

(3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075852
(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075915
(3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94675569
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050
(3R)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carbonyl chloride
CID 94077588
1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 81262940
1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662547
(3R)-N-(4-bromo-3-chlorophenyl)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529249
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
1-(6-bromo-2-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691094
(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 98128605

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride (CID 132593404) is 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride is Cc1c(Br)ccc(N2CC(C(=O)Cl)CC2=O)c1C.
What is the InChIKey of 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is PAJUVLNUSXACNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2/c1-7-8(2)11(4-3-10(7)14)16-6-9(13(15)18)5-12(16)17/h3-4,9H,5-6H2,1-2H3.
What are the key properties of 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 330.61 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 132593404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).