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

C17H17N3O4 — CID 875993

IUPAC4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O4/c1-3-16(21)18-13-5-4-6-14(10-13)19-17(22)12-8-7-11(2)15(9-12)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyNDTSNBOGRHWGGY-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.50
Rot. Bonds5

About 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide

4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide (PubChem CID 875993) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide
PubChem CID875993
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O4/c1-3-16(21)18-13-5-4-6-14(10-13)19-17(22)12-8-7-11(2)15(9-12)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyNDTSNBOGRHWGGY-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide (CID 875993) is 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide is CCC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide?
The InChIKey is NDTSNBOGRHWGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-3-16(21)18-13-5-4-6-14(10-13)19-17(22)12-8-7-11(2)15(9-12)20(23)24/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide?
4-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 4-methyl-3-nitro-N-[3-(propanoylamino)phenyl]benzamide is sourced from PubChem (CID 875993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).