3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one

C11H11BrClNO — CID 107639729

IUPAC3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(Cl)c(N2CCC(Br)C2=O)c1
InChIInChI=1S/C11H11BrClNO/c1-7-2-3-9(13)10(6-7)14-5-4-8(12)11(14)15/h2-3,6,8H,4-5H2,1H3
InChIKeyNLPHBESNFUAKIP-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.15
Rot. Bonds1

About 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one

3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one (PubChem CID 107639729) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one
PubChem CID107639729
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(Cl)c(N2CCC(Br)C2=O)c1
InChIInChI=1S/C11H11BrClNO/c1-7-2-3-9(13)10(6-7)14-5-4-8(12)11(14)15/h2-3,6,8H,4-5H2,1H3
InChIKeyNLPHBESNFUAKIP-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2-bromo-5-methylphenyl)pyrrolidin-2-one
CID 82758582
3-amino-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one
CID 107636311
1-(2-chloro-5-methylphenyl)-3-(propylamino)pyrrolidin-2-one
CID 107636295
3-bromo-1-(2,3-dichlorophenyl)pyrrolidin-2-one
CID 63787709
(3R)-3-amino-1-(2-chloro-4-methylphenyl)pyrrolidin-2-one
CID 94237135
2-(2-chloro-5-methylphenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 107640187
3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one
CID 107639727
1-(2-chloro-4-methylphenyl)-3-(ethylamino)pyrrolidin-2-one
CID 54973272
1-(2-chloro-5-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
CID 107640186
(3R)-3-bromo-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
CID 96674125
3-amino-1-(2-bromo-5-methylphenyl)pyrrolidin-2-one
CID 82756909
3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one
CID 65474782

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one (CID 107639729) is 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one is Cc1ccc(Cl)c(N2CCC(Br)C2=O)c1.
What is the InChIKey of 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one?
The InChIKey is NLPHBESNFUAKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c1-7-2-3-9(13)10(6-7)14-5-4-8(12)11(14)15/h2-3,6,8H,4-5H2,1H3.
What are the key properties of 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one?
3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one has a molecular weight of 288.57 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 107639729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).