3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one

C18H23N3O5 — CID 2891357

IUPAC3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-4-19(5-2)10-11-20-16(15(12(3)22)17(23)18(20)24)13-8-6-7-9-14(13)21(25)26/h6-9,16,23H,4-5,10-11H2,1-3H3
InChIKeyMKCHLZOISJTFDG-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.22
Rot. Bonds8

About 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one

3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 2891357) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
PubChem CID2891357
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-4-19(5-2)10-11-20-16(15(12(3)22)17(23)18(20)24)13-8-6-7-9-14(13)21(25)26/h6-9,16,23H,4-5,10-11H2,1-3H3
InChIKeyMKCHLZOISJTFDG-UHFFFAOYSA-N
XLogP2.22
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695
(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 1112616
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 7306177
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108652408
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108696013
1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
CID 108696014
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878373
1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 4735028
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 3132696
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7082647
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1357283

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one (CID 2891357) is 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is MKCHLZOISJTFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-4-19(5-2)10-11-20-16(15(12(3)22)17(23)18(20)24)13-8-6-7-9-14(13)21(25)26/h6-9,16,23H,4-5,10-11H2,1-3H3.
What are the key properties of 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 361.40 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2891357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).