ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate

C17H17N3O6 — CID 132593370

IUPACethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1cc(C)cc(C)c1
InChIInChI=1S/C17H17N3O6/c1-4-26-17(21)14-8-13(19(22)23)9-15(20(24)25)16(14)18-12-6-10(2)5-11(3)7-12/h5-9,18H,4H2,1-3H3
InChIKeyBYHDJZHKAWWVMN-UHFFFAOYSA-N
MW359.34 g/mol
LogP4.04
Rot. Bonds6

About ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate

ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate (PubChem CID 132593370) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate
PubChem CID132593370
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Nameethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1cc(C)cc(C)c1
InChIInChI=1S/C17H17N3O6/c1-4-26-17(21)14-8-13(19(22)23)9-15(20(24)25)16(14)18-12-6-10(2)5-11(3)7-12/h5-9,18H,4H2,1-3H3
InChIKeyBYHDJZHKAWWVMN-UHFFFAOYSA-N
XLogP4.04
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.04
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

ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
4-(3,5-dimethylanilino)-3,5-dinitrobenzohydrazide
CID 132593851
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122060946
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid
CID 122048218
2-(2,5-dimethylanilino)-3,5-dinitrobenzamide
CID 132593358
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate?
The IUPAC name of ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate (CID 132593370) is ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate.
What is the SMILES notation for ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate?
The canonical SMILES for ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1cc(C)cc(C)c1.
What is the InChIKey of ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate?
The InChIKey is BYHDJZHKAWWVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-4-26-17(21)14-8-13(19(22)23)9-15(20(24)25)16(14)18-12-6-10(2)5-11(3)7-12/h5-9,18H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate?
ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate has a molecular weight of 359.34 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate is sourced from PubChem (CID 132593370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).