(3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one

C23H15N3O5 — CID 46495788

IUPAC(3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O5/c27-23-18(13-16-9-11-19(12-10-16)25(28)29)14-22(17-5-2-1-3-6-17)24(23)20-7-4-8-21(15-20)26(30)31/h1-15H/b18-13+
InChIKeyKFQRFUQCUCEULY-QGOAFFKASA-N
MW413.39 g/mol
LogP4.97
Rot. Bonds5

About (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one

(3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one (PubChem CID 46495788) has the molecular formula C23H15N3O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
PubChem CID46495788
Molecular FormulaC23H15N3O5
Molecular Weight413.39 g/mol
Exact Mass413.10
IUPAC Name(3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O5/c27-23-18(13-16-9-11-19(12-10-16)25(28)29)14-22(17-5-2-1-3-6-17)24(23)20-7-4-8-21(15-20)26(30)31/h1-15H/b18-13+
InChIKeyKFQRFUQCUCEULY-QGOAFFKASA-N
XLogP4.97
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', '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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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
The IUPAC name of (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one (CID 46495788) is (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one.
What is the SMILES notation for (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
The canonical SMILES for (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
The InChIKey is KFQRFUQCUCEULY-QGOAFFKASA-N. The full InChI is InChI=1S/C23H15N3O5/c27-23-18(13-16-9-11-19(12-10-16)25(28)29)14-22(17-5-2-1-3-6-17)24(23)20-7-4-8-21(15-20)26(30)31/h1-15H/b18-13+.
What are the key properties of (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
(3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one has a molecular weight of 413.39 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one is sourced from PubChem (CID 46495788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).