4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C23H20N4O4 — CID 110542694

IUPAC4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C23H20N4O4/c1-15-10-12-25(13-11-15)21-20(17-4-8-19(9-5-17)27(30)31)22(28)26(23(21)29)18-6-2-16(14-24)3-7-18/h2-9,15H,10-13H2,1H3
InChIKeyWOYLMAICXLBYNO-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.48
Rot. Bonds4

About 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110542694) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110542694
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C23H20N4O4/c1-15-10-12-25(13-11-15)21-20(17-4-8-19(9-5-17)27(30)31)22(28)26(23(21)29)18-6-2-16(14-24)3-7-18/h2-9,15H,10-13H2,1H3
InChIKeyWOYLMAICXLBYNO-UHFFFAOYSA-N
XLogP3.48
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542313
1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542841
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542026
1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571738
4-(2,5-dioxo-3-phenyl-4-piperidin-1-ylpyrrol-1-yl)benzonitrile
CID 110561903
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557855
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543075
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-piperidin-1-ylpyrrol-1-yl]benzonitrile
CID 110547979
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542160
4-[3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110550717

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110542694) is 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is CC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)CC1.
What is the InChIKey of 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is WOYLMAICXLBYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-15-10-12-25(13-11-15)21-20(17-4-8-19(9-5-17)27(30)31)22(28)26(23(21)29)18-6-2-16(14-24)3-7-18/h2-9,15H,10-13H2,1H3.
What are the key properties of 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 416.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110542694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).