(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one

C13H12BrNO3 — CID 790607

IUPAC(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-7(16)10-11(15(2)13(18)12(10)17)8-3-5-9(14)6-4-8/h3-6,11,17H,1-2H3/t11-/m0/s1
InChIKeyRJIAIPXGFBFAEJ-NSHDSACASA-N
MW310.15 g/mol
LogP2.36
Rot. Bonds2

About (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one

(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (PubChem CID 790607) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
PubChem CID790607
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-7(16)10-11(15(2)13(18)12(10)17)8-3-5-9(14)6-4-8/h3-6,11,17H,1-2H3/t11-/m0/s1
InChIKeyRJIAIPXGFBFAEJ-NSHDSACASA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 767338
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 7008582
(2R)-3-acetyl-2-(4-bromophenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1345494
(2S)-3-acetyl-1-(3-bromophenyl)-2-(4-bromophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1106612
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2H-pyrrol-5-one
CID 4078446
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-pyridin-2-yl-2H-pyrrol-5-one
CID 1108823
3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one
CID 3407905
4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941574
3-acetyl-2-(4-bromophenyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 46864614
3-acetyl-1-(5-bromo-2-pyridinyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2890302
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 3349682
(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 790624

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (CID 790607) is (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one?
The InChIKey is RJIAIPXGFBFAEJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-7(16)10-11(15(2)13(18)12(10)17)8-3-5-9(14)6-4-8/h3-6,11,17H,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one?
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one has a molecular weight of 310.15 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 790607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).