[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate

C17H15N3O7 — CID 4856935

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H15N3O7/c1-10-7-14(15(20(25)26)8-11(10)2)18-16(21)9-27-17(22)12-3-5-13(6-4-12)19(23)24/h3-8H,9H2,1-2H3,(H,18,21)
InChIKeyFLOKJEUITWSCLI-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.92
Rot. Bonds6

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 4856935) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
PubChem CID4856935
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H15N3O7/c1-10-7-14(15(20(25)26)8-11(10)2)18-16(21)9-27-17(22)12-3-5-13(6-4-12)19(23)24/h3-8H,9H2,1-2H3,(H,18,21)
InChIKeyFLOKJEUITWSCLI-UHFFFAOYSA-N
XLogP2.92
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.92
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'}

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Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842607
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373392
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate (CID 4856935) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate is Cc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is FLOKJEUITWSCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-10-7-14(15(20(25)26)8-11(10)2)18-16(21)9-27-17(22)12-3-5-13(6-4-12)19(23)24/h3-8H,9H2,1-2H3,(H,18,21).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 373.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 4856935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).