[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate

C16H13N3O7 — CID 2502226

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-10-2-5-12(8-14(10)19(24)25)17-15(20)9-26-16(21)11-3-6-13(7-4-11)18(22)23/h2-8H,9H2,1H3,(H,17,20)
InChIKeyLEGWAEZEXPESTL-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.61
Rot. Bonds6

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2502226) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
PubChem CID2502226
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-10-2-5-12(8-14(10)19(24)25)17-15(20)9-26-16(21)11-3-6-13(7-4-11)18(22)23/h2-8H,9H2,1H3,(H,17,20)
InChIKeyLEGWAEZEXPESTL-UHFFFAOYSA-N
XLogP2.61
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate 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

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546286
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate (CID 2502226) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is LEGWAEZEXPESTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-10-2-5-12(8-14(10)19(24)25)17-15(20)9-26-16(21)11-3-6-13(7-4-11)18(22)23/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 359.29 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2502226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).