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

C21H20N2O3 — CID 102072240

IUPAC(3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C=C1c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-15(2)14-22-20(17-6-4-3-5-7-17)13-18(21(22)24)12-16-8-10-19(11-9-16)23(25)26/h3-13,15H,14H2,1-2H3/b18-12+
InChIKeyQBBSETYBWRMGLE-LDADJPATSA-N
MW348.40 g/mol
LogP4.52
Rot. Bonds5

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

(3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one (PubChem CID 102072240) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
PubChem CID102072240
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
SMILESCC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C=C1c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-15(2)14-22-20(17-6-4-3-5-7-17)13-18(21(22)24)12-16-8-10-19(11-9-16)23(25)26/h3-13,15H,14H2,1-2H3/b18-12+
InChIKeyQBBSETYBWRMGLE-LDADJPATSA-N
XLogP4.52
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(3E)-1-benzyl-3-benzylidene-5-phenylpyrrol-2-one
CID 5476544
2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 6617568
2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 6617588
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
(3E)-3-[(4-methoxyphenyl)methylidene]-5-phenyl-1-(2-phenylethyl)pyrrol-2-one
CID 155815383
3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one
CID 6617559
(3Z)-1-benzyl-3-[(4-nitrophenyl)methylidene]indol-2-one
CID 122182267
(3Z)-3-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122985
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one
CID 126204727
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126
(3E)-1-naphthalen-1-yl-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-phenylpyrrol-2-one
CID 6513184

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
The IUPAC name of (3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one (CID 102072240) is (3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one.
What is the SMILES notation for (3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
The canonical SMILES for (3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one is CC(C)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C=C1c1ccccc1.
What is the InChIKey of (3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
The InChIKey is QBBSETYBWRMGLE-LDADJPATSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-15(2)14-22-20(17-6-4-3-5-7-17)13-18(21(22)24)12-16-8-10-19(11-9-16)23(25)26/h3-13,15H,14H2,1-2H3/b18-12+.
What are the key properties of (3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
(3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one has a molecular weight of 348.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2-methylpropyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one is sourced from PubChem (CID 102072240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).