N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide

C22H20ClN3O5 — CID 23860768

IUPACN-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide
SMILESO=C1CC(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CCCC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O5/c23-15-8-10-17(11-9-15)25-20(27)13-19(22(25)29)24(16-5-1-2-6-16)21(28)14-4-3-7-18(12-14)26(30)31/h3-4,7-12,16,19H,1-2,5-6,13H2
InChIKeyHMUARLTWUIUQPW-UHFFFAOYSA-N
MW441.87 g/mol
LogP3.97
Rot. Bonds5

About N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide

N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide (PubChem CID 23860768) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide
PubChem CID23860768
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC NameN-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide
SMILESO=C1CC(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CCCC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O5/c23-15-8-10-17(11-9-15)25-20(27)13-19(22(25)29)24(16-5-1-2-6-16)21(28)14-4-3-7-18(12-14)26(30)31/h3-4,7-12,16,19H,1-2,5-6,13H2
InChIKeyHMUARLTWUIUQPW-UHFFFAOYSA-N
XLogP3.97
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide (CID 23860768) is N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide is O=C1CC(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CCCC2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide?
The InChIKey is HMUARLTWUIUQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c23-15-8-10-17(11-9-15)25-20(27)13-19(22(25)29)24(16-5-1-2-6-16)21(28)14-4-3-7-18(12-14)26(30)31/h3-4,7-12,16,19H,1-2,5-6,13H2.
What are the key properties of N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide?
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide has a molecular weight of 441.87 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide is sourced from PubChem (CID 23860768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).