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

C16H18N2O6 — CID 43859765

IUPAC3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O6/c1-10(19)13-14(11-5-3-6-12(9-11)18(22)23)17(7-4-8-24-2)16(21)15(13)20/h3,5-6,9,14,20H,4,7-8H2,1-2H3
InChIKeyPKOSNJFZGQKYEL-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.92
Rot. Bonds7

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

3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 43859765) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID43859765
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O6/c1-10(19)13-14(11-5-3-6-12(9-11)18(22)23)17(7-4-8-24-2)16(21)15(13)20/h3,5-6,9,14,20H,4,7-8H2,1-2H3
InChIKeyPKOSNJFZGQKYEL-UHFFFAOYSA-N
XLogP1.92
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 790624
4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2908305
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 126477588
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 3151228
(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7395129
(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847478
(2R)-3-acetyl-1-hexyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6998255
(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1037729
(2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1316744
3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7349143
N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 75098414
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 43859765) is 3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is PKOSNJFZGQKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-10(19)13-14(11-5-3-6-12(9-11)18(22)23)17(7-4-8-24-2)16(21)15(13)20/h3,5-6,9,14,20H,4,7-8H2,1-2H3.
What are the key properties of 3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 334.33 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 43859765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).