3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C21H15N3O6 — CID 2910507

IUPAC3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C21H15N3O6/c25-19(16-7-3-9-30-16)17-18(14-5-1-6-15(10-14)24(28)29)23(21(27)20(17)26)12-13-4-2-8-22-11-13/h1-11,18,26H,12H2
InChIKeyXACRYJVXBDMEFF-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.36
Rot. Bonds6

About 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 2910507) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID2910507
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C21H15N3O6/c25-19(16-7-3-9-30-16)17-18(14-5-1-6-15(10-14)24(28)29)23(21(27)20(17)26)12-13-4-2-8-22-11-13/h1-11,18,26H,12H2
InChIKeyXACRYJVXBDMEFF-UHFFFAOYSA-N
XLogP3.36
TPSA126.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 2910507) is 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc([N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is XACRYJVXBDMEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c25-19(16-7-3-9-30-16)17-18(14-5-1-6-15(10-14)24(28)29)23(21(27)20(17)26)12-13-4-2-8-22-11-13/h1-11,18,26H,12H2.
What are the key properties of 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 405.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2910507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).