2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide

C16H20ClN3O4 — CID 3908444

IUPAC2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C16H20ClN3O4/c1-10(2)14(16(22)19-7-3-4-8-19)18-15(21)12-6-5-11(20(23)24)9-13(12)17/h5-6,9-10,14H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyKTYKXJJSGNCKGY-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.62
Rot. Bonds5

About 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide

2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide (PubChem CID 3908444) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide
PubChem CID3908444
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCCC1
InChIInChI=1S/C16H20ClN3O4/c1-10(2)14(16(22)19-7-3-4-8-19)18-15(21)12-6-5-11(20(23)24)9-13(12)17/h5-6,9-10,14H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyKTYKXJJSGNCKGY-UHFFFAOYSA-N
XLogP2.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide (CID 3908444) is 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCCC1.
What is the InChIKey of 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide?
The InChIKey is KTYKXJJSGNCKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-10(2)14(16(22)19-7-3-4-8-19)18-15(21)12-6-5-11(20(23)24)9-13(12)17/h5-6,9-10,14H,3-4,7-8H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide?
2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide has a molecular weight of 353.81 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 3908444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).