1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

C21H21ClN4O4 — CID 4132685

IUPAC1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H21ClN4O4/c1-14-11-20(27)25(21(14)28)17-5-6-18(19(13-17)26(29)30)24-9-7-23(8-10-24)16-4-2-3-15(22)12-16/h2-6,12-14H,7-11H2,1H3
InChIKeyXLAFFMXUIKCFEY-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.47
Rot. Bonds4

About 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 4132685) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID4132685
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H21ClN4O4/c1-14-11-20(27)25(21(14)28)17-5-6-18(19(13-17)26(29)30)24-9-7-23(8-10-24)16-4-2-3-15(22)12-16/h2-6,12-14H,7-11H2,1H3
InChIKeyXLAFFMXUIKCFEY-UHFFFAOYSA-N
XLogP3.47
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (CID 4132685) is 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is XLAFFMXUIKCFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-14-11-20(27)25(21(14)28)17-5-6-18(19(13-17)26(29)30)24-9-7-23(8-10-24)16-4-2-3-15(22)12-16/h2-6,12-14H,7-11H2,1H3.
What are the key properties of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 428.88 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 4132685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).