N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide

C15H13N3O5 — CID 577887

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

About N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide

N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide (PubChem CID 577887) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3,5-dinitrobenzamide
PubChem CID577887
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-(2,5-dimethylphenyl)-3,5-dinitrobenzamide
SMILESCc1ccc(C)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13N3O5/c1-9-3-4-10(2)14(5-9)16-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h3-8H,1-2H3,(H,16,19)
InChIKeyPJNWKWJELQOMOC-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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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide (CID 577887) is N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide is Cc1ccc(C)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide?
The InChIKey is PJNWKWJELQOMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9-3-4-10(2)14(5-9)16-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h3-8H,1-2H3,(H,16,19).
What are the key properties of N-(2,5-dimethylphenyl)-3,5-dinitrobenzamide?
N-(2,5-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-(2,5-dimethylphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 577887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).