2-(2,5-dimethylanilino)-3,5-dinitrobenzamide

C15H14N4O5 — CID 132593358

IUPAC2-(2,5-dimethylanilino)-3,5-dinitrobenzamide
SMILESCc1ccc(C)c(Nc2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O5/c1-8-3-4-9(2)12(5-8)17-14-11(15(16)20)6-10(18(21)22)7-13(14)19(23)24/h3-7,17H,1-2H3,(H2,16,20)
InChIKeyXBZKNJXIYZXPQP-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.96
Rot. Bonds5

About 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide

2-(2,5-dimethylanilino)-3,5-dinitrobenzamide (PubChem CID 132593358) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-(2,5-dimethylanilino)-3,5-dinitrobenzamide
PubChem CID132593358
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name2-(2,5-dimethylanilino)-3,5-dinitrobenzamide
SMILESCc1ccc(C)c(Nc2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O5/c1-8-3-4-9(2)12(5-8)17-14-11(15(16)20)6-10(18(21)22)7-13(14)19(23)24/h3-7,17H,1-2H3,(H2,16,20)
InChIKeyXBZKNJXIYZXPQP-UHFFFAOYSA-N
XLogP2.96
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593361
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide
CID 4626402
ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate
CID 132593370
N-(2,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16962982
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
CID 9110807
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
3-amino-2-methyl-5-nitrobenzamide
CID 19141

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide?
The IUPAC name of 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide (CID 132593358) is 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide?
The canonical SMILES for 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide is Cc1ccc(C)c(Nc2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide?
The InChIKey is XBZKNJXIYZXPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-8-3-4-9(2)12(5-8)17-14-11(15(16)20)6-10(18(21)22)7-13(14)19(23)24/h3-7,17H,1-2H3,(H2,16,20).
What are the key properties of 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide?
2-(2,5-dimethylanilino)-3,5-dinitrobenzamide has a molecular weight of 330.30 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylanilino)-3,5-dinitrobenzamide is sourced from PubChem (CID 132593358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).