4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide

C15H13N3O5 — CID 19174835

IUPAC4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13N3O5/c1-9-3-5-12(6-4-9)16-15(19)11-7-13(17(20)21)10(2)14(8-11)18(22)23/h3-8H,1-2H3,(H,16,19)
InChIKeyRJMURTNSDDIWJQ-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.37
Rot. Bonds4

About 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide

4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide (PubChem CID 19174835) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
PubChem CID19174835
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13N3O5/c1-9-3-5-12(6-4-9)16-15(19)11-7-13(17(20)21)10(2)14(8-11)18(22)23/h3-8H,1-2H3,(H,16,19)
InChIKeyRJMURTNSDDIWJQ-UHFFFAOYSA-N
XLogP3.37
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
CID 19174927
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide
CID 108745001
propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 19174873
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
4-methyl-3,5-dinitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 19174938
4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 108727304
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
CID 4263292
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide?
The IUPAC name of 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide (CID 19174835) is 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide?
The InChIKey is RJMURTNSDDIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9-3-5-12(6-4-9)16-15(19)11-7-13(17(20)21)10(2)14(8-11)18(22)23/h3-8H,1-2H3,(H,16,19).
What are the key properties of 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide?
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide has a molecular weight of 315.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 19174835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).