(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one

C14H13BrN2O5 — CID 1423095

IUPAC(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCBr)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13BrN2O5/c1-8(18)11-12(16(7-6-15)14(20)13(11)19)9-2-4-10(5-3-9)17(21)22/h2-5,12,19H,6-7H2,1H3/t12-/m1/s1
InChIKeyMKWWIDNVYLLTNN-GFCCVEGCSA-N
MW369.17 g/mol
LogP2.27
Rot. Bonds5

About (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one

(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 1423095) has the molecular formula C14H13BrN2O5 and a molecular weight of 369.17 g/mol. Its IUPAC name is (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
PubChem CID1423095
Molecular FormulaC14H13BrN2O5
Molecular Weight369.17 g/mol
Exact Mass368.00
IUPAC Name(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCBr)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13BrN2O5/c1-8(18)11-12(16(7-6-15)14(20)13(11)19)9-2-4-10(5-3-9)17(21)22/h2-5,12,19H,6-7H2,1H3/t12-/m1/s1
InChIKeyMKWWIDNVYLLTNN-GFCCVEGCSA-N
XLogP2.27
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7395129
(2R)-3-acetyl-1-hexyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6998255
(2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7120218
(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1112584
(2R)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130667
6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid
CID 7120257
3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 6922877
(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7306591
(2R)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-pyridin-2-yl-2H-pyrrol-5-one
CID 786176
3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
CID 4994258
3-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
CID 6937652
(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 879853

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 1423095) is (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCBr)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is MKWWIDNVYLLTNN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13BrN2O5/c1-8(18)11-12(16(7-6-15)14(20)13(11)19)9-2-4-10(5-3-9)17(21)22/h2-5,12,19H,6-7H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 369.17 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1423095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).