1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C20H18N2O6 — CID 5212401

IUPAC1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(=O)C2C(=O)C(=O)N(CCO)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H18N2O6/c1-12-2-4-14(5-3-12)18(24)16-17(21(10-11-23)20(26)19(16)25)13-6-8-15(9-7-13)22(27)28/h2-9,16-17,23H,10-11H2,1H3
InChIKeyHHELMKUAPYLAPN-UHFFFAOYSA-N
MW382.37 g/mol
LogP1.85
Rot. Bonds6

About 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 5212401) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID5212401
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(=O)C2C(=O)C(=O)N(CCO)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H18N2O6/c1-12-2-4-14(5-3-12)18(24)16-17(21(10-11-23)20(26)19(16)25)13-6-8-15(9-7-13)22(27)28/h2-9,16-17,23H,10-11H2,1H3
InChIKeyHHELMKUAPYLAPN-UHFFFAOYSA-N
XLogP1.85
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 4099420
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 44508398
5-(4-methoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4756578
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 7395186
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
5-(4-chlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754234
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6039801
ethanol;1-methyl-4-nitrobenzene
CID 91088173
2-[(2R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 1108917
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98330522
(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98546550

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 5212401) is 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(C(=O)C2C(=O)C(=O)N(CCO)C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is HHELMKUAPYLAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12-2-4-14(5-3-12)18(24)16-17(21(10-11-23)20(26)19(16)25)13-6-8-15(9-7-13)22(27)28/h2-9,16-17,23H,10-11H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 382.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-(4-methylbenzoyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5212401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).