(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one

C16H18N2O5 — CID 7395129

IUPAC(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5/c1-3-4-9-17-14(13(10(2)19)15(20)16(17)21)11-5-7-12(8-6-11)18(22)23/h5-8,14,20H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyQXQWQWZVMCKHAT-AWEZNQCLSA-N
MW318.33 g/mol
LogP2.68
Rot. Bonds6

About (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one

(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 7395129) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
PubChem CID7395129
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5/c1-3-4-9-17-14(13(10(2)19)15(20)16(17)21)11-5-7-12(8-6-11)18(22)23/h5-8,14,20H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyQXQWQWZVMCKHAT-AWEZNQCLSA-N
XLogP2.68
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-acetyl-1-hexyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6998255
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
(2S)-3-acetyl-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7120218
6-[(2S)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid
CID 7120257
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 43859765
(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
3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 51051756
(2S)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 95247228

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 7395129) is (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is QXQWQWZVMCKHAT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-3-4-9-17-14(13(10(2)19)15(20)16(17)21)11-5-7-12(8-6-11)18(22)23/h5-8,14,20H,3-4,9H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 318.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7395129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).