2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride

C15H12ClN3O5 — CID 132593361

IUPAC2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride
SMILESCc1ccc(C)c(Nc2c(C(=O)Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/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
InChIKeyMNESLNALTWJGIH-UHFFFAOYSA-N
MW349.73 g/mol
LogP4.24
Rot. Bonds5

About 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride

2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride (PubChem CID 132593361) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride.

Molecular Properties

Compound Name2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride
PubChem CID132593361
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Name2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride
SMILESCc1ccc(C)c(Nc2c(C(=O)Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O5/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
InChIKeyMNESLNALTWJGIH-UHFFFAOYSA-N
XLogP4.24
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-dinitrobenzamide
CID 132593358
2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide
CID 4626402
2-chloro-3-methyl-5-nitrobenzoyl chloride
CID 131138063
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
CID 9110807
N-(2,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16962982
2,5-dinitrobenzoyl chloride
CID 13033217
N-chloro-5-methyl-2-nitroaniline
CID 13272651
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate
CID 132593370

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride?
The IUPAC name of 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride (CID 132593361) is 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride.
What is the SMILES notation for 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride?
The canonical SMILES for 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride is Cc1ccc(C)c(Nc2c(C(=O)Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride?
The InChIKey is MNESLNALTWJGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/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.
What are the key properties of 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride?
2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride has a molecular weight of 349.73 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride is sourced from PubChem (CID 132593361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).