3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

C20H22N3O6+ — CID 7349143

IUPAC3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3/p+1/t17-/m0/s1
InChIKeyCZIHLEWLTAOQNV-KRWDZBQOSA-O
MW400.41 g/mol
LogP1.30
Rot. Bonds8

About 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 7349143) has the molecular formula C20H22N3O6+ and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID7349143
Molecular FormulaC20H22N3O6+
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3/p+1/t17-/m0/s1
InChIKeyCZIHLEWLTAOQNV-KRWDZBQOSA-O
XLogP1.30
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
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)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1316744
3-[(2R)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6971479
3-[(2S)-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7371694
1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
CID 3888618
2-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 4242982
1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3583283
3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 43859765
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037417
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3316718
(2R)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7506198
3-(furan-2-carbonyl)-4-hydroxy-1-methyl-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 75793813
3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 2917899

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 7349143) is 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is CZIHLEWLTAOQNV-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H21N3O6/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 400.41 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7349143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).