2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate

C17H15N3O8 — CID 19169304

IUPAC2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
SMILESCOCCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N3O8/c1-27-6-7-28-17(22)11-2-4-13(5-3-11)18-16(21)12-8-14(19(23)24)10-15(9-12)20(25)26/h2-5,8-10H,6-7H2,1H3,(H,18,21)
InChIKeyRJMCYSWHYZJVLT-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.56
Rot. Bonds8

About 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate

2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate (PubChem CID 19169304) has the molecular formula C17H15N3O8 and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
PubChem CID19169304
Molecular FormulaC17H15N3O8
Molecular Weight389.32 g/mol
Exact Mass389.09
IUPAC Name2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
SMILESCOCCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N3O8/c1-27-6-7-28-17(22)11-2-4-13(5-3-11)18-16(21)12-8-14(19(23)24)10-15(9-12)20(25)26/h2-5,8-10H,6-7H2,1H3,(H,18,21)
InChIKeyRJMCYSWHYZJVLT-UHFFFAOYSA-N
XLogP2.56
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231135
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
N-[4-(2-methoxyethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 17218194
2-methoxyethyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 19169303
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate?
The IUPAC name of 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate (CID 19169304) is 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate.
What is the SMILES notation for 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate?
The canonical SMILES for 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate is COCCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate?
The InChIKey is RJMCYSWHYZJVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O8/c1-27-6-7-28-17(22)11-2-4-13(5-3-11)18-16(21)12-8-14(19(23)24)10-15(9-12)20(25)26/h2-5,8-10H,6-7H2,1H3,(H,18,21).
What are the key properties of 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate?
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate has a molecular weight of 389.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate is sourced from PubChem (CID 19169304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).