N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide

C15H13N3O5 — CID 5181913

IUPACN-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H13N3O5/c1-9-3-4-12(5-10(9)2)16-15(19)11-6-13(17(20)21)8-14(7-11)18(22)23/h3-8H,1-2H3,(H,16,19)
InChIKeyAORDFKMYJRBNID-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.37
Rot. Bonds4

About N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide

N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide (PubChem CID 5181913) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
PubChem CID5181913
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H13N3O5/c1-9-3-4-12(5-10(9)2)16-15(19)11-6-13(17(20)21)8-14(7-11)18(22)23/h3-8H,1-2H3,(H,16,19)
InChIKeyAORDFKMYJRBNID-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'}

Analyze N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159
N-(3,4-dimethylphenyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 4944387
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
CID 3548718
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231135
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide (CID 5181913) is N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide?
The InChIKey is AORDFKMYJRBNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9-3-4-12(5-10(9)2)16-15(19)11-6-13(17(20)21)8-14(7-11)18(22)23/h3-8H,1-2H3,(H,16,19).
What are the key properties of N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide?
N-(3,4-dimethylphenyl)-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 N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 5181913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).