(4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one

C12H12BrNO — CID 24905549

IUPAC(4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one
SMILESC=C1C(=O)N[C@H](C)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO/c1-7-11(8(2)14-12(7)15)9-3-5-10(13)6-4-9/h3-6,8,11H,1H2,2H3,(H,14,15)/t8-,11+/m1/s1
InChIKeyDYWMPWBVAWQIPD-KCJUWKMLSA-N
MW266.14 g/mol
LogP2.61
Rot. Bonds1

About (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one

(4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one (PubChem CID 24905549) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one
PubChem CID24905549
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name(4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one
SMILESC=C1C(=O)N[C@H](C)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO/c1-7-11(8(2)14-12(7)15)9-3-5-10(13)6-4-9/h3-6,8,11H,1H2,2H3,(H,14,15)/t8-,11+/m1/s1
InChIKeyDYWMPWBVAWQIPD-KCJUWKMLSA-N
XLogP2.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-3-methylidenepyrrolidin-2-one
CID 24905923
(4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one
CID 46189054
3-(4-hydroxyphenyl)-4-methylazetidin-2-one
CID 141021087
(5S,6S)-5,6-dimethylpiperazine-2,3-dione
CID 162361681
(3S,4S)-3-methyl-4-phenyl-3,4-dihydro-2H-2-benzazepine-1,5-dione
CID 102510066
1-bromo-4-(4-methylcyclohexyl)benzene
CID 21137228
3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide
CID 66225366
(4R,5S)-4-(4-bromophenyl)-N,N-dimethyl-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415741
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1112398
3-(4-bromophenyl)cyclobutan-1-one;ethane
CID 142378468
5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione
CID 79429863
2-(4-bromophenyl)-1,3-thiazolidin-4-one
CID 102552104

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one (CID 24905549) is (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one is C=C1C(=O)N[C@H](C)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one?
The InChIKey is DYWMPWBVAWQIPD-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-7-11(8(2)14-12(7)15)9-3-5-10(13)6-4-9/h3-6,8,11H,1H2,2H3,(H,14,15)/t8-,11+/m1/s1.
What are the key properties of (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one?
(4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one has a molecular weight of 266.14 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one is sourced from PubChem (CID 24905549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).