N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide

C21H19N3O6 — CID 1372706

IUPACN-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6/c1-13(25)22-10-11-23-18(15-8-5-9-16(12-15)24(29)30)17(20(27)21(23)28)19(26)14-6-3-2-4-7-14/h2-9,12,18,26H,10-11H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyMNQXNIKPGLZTCO-SFHVURJKSA-N
MW409.40 g/mol
LogP2.15
Rot. Bonds6

About N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide

N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide (PubChem CID 1372706) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
PubChem CID1372706
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6/c1-13(25)22-10-11-23-18(15-8-5-9-16(12-15)24(29)30)17(20(27)21(23)28)19(26)14-6-3-2-4-7-14/h2-9,12,18,26H,10-11H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyMNQXNIKPGLZTCO-SFHVURJKSA-N
XLogP2.15
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

N-[2-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 7395155
4-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443429
4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 6969029
1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3799341
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
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 5348866
4-[(2S,3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98376019
(4E,5S)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98381078
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 124523610
N-[2-[(2R,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 98315074

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide (CID 1372706) is N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide is CC(=O)NCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is MNQXNIKPGLZTCO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-13(25)22-10-11-23-18(15-8-5-9-16(12-15)24(29)30)17(20(27)21(23)28)19(26)14-6-3-2-4-7-14/h2-9,12,18,26H,10-11H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 409.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 1372706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).