2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide

C17H17N3O4 — CID 960680

IUPAC2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C17H17N3O4/c1-3-16(21)18-12-6-4-7-13(10-12)19-17(22)14-8-5-9-15(11(14)2)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMAMFBFWTZVMJFI-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.50
Rot. Bonds5

About 2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide

2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide (PubChem CID 960680) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide
PubChem CID960680
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C17H17N3O4/c1-3-16(21)18-12-6-4-7-13(10-12)19-17(22)14-8-5-9-15(11(14)2)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMAMFBFWTZVMJFI-UHFFFAOYSA-N
XLogP3.50
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide 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-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide (CID 960680) is 2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide is CCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide?
The InChIKey is MAMFBFWTZVMJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-3-16(21)18-12-6-4-7-13(10-12)19-17(22)14-8-5-9-15(11(14)2)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide?
2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide has a molecular weight of 327.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide is sourced from PubChem (CID 960680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).