1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H20ClN3O4 — CID 110542841

IUPAC1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C22H20ClN3O4/c1-14-10-12-24(13-11-14)20-19(15-6-8-16(9-7-15)26(29)30)21(27)25(22(20)28)18-5-3-2-4-17(18)23/h2-9,14H,10-13H2,1H3
InChIKeyYDHKICPAIFIOAH-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.26
Rot. Bonds4

About 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542841) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542841
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C22H20ClN3O4/c1-14-10-12-24(13-11-14)20-19(15-6-8-16(9-7-15)26(29)30)21(27)25(22(20)28)18-5-3-2-4-17(18)23/h2-9,14H,10-13H2,1H3
InChIKeyYDHKICPAIFIOAH-UHFFFAOYSA-N
XLogP4.26
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110562182
1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542313
4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110542694
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542730
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557141
1-(2-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560657
1-(2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542065
3-anilino-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585829
1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542290
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110558266

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542841) is 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccccc3Cl)C2=O)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is YDHKICPAIFIOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-14-10-12-24(13-11-14)20-19(15-6-8-16(9-7-15)26(29)30)21(27)25(22(20)28)18-5-3-2-4-17(18)23/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 425.87 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).