ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate

C16H15N3O5 — CID 8885571

IUPACethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O5/c1-2-24-16(21)10-3-6-12(7-4-10)18-15(20)11-5-8-13(17)14(9-11)19(22)23/h3-9H,2,17H2,1H3,(H,18,20)
InChIKeyZEQGLSDRPAAMKZ-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.61
Rot. Bonds5

About ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate

ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate (PubChem CID 8885571) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
PubChem CID8885571
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Nameethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O5/c1-2-24-16(21)10-3-6-12(7-4-10)18-15(20)11-5-8-13(17)14(9-11)19(22)23/h3-9H,2,17H2,1H3,(H,18,20)
InChIKeyZEQGLSDRPAAMKZ-UHFFFAOYSA-N
XLogP2.61
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-[(4-amino-3-methylbenzoyl)amino]benzoate
CID 28748768
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274
4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 60516646
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
4-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 60630970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate (CID 8885571) is ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate?
The InChIKey is ZEQGLSDRPAAMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-2-24-16(21)10-3-6-12(7-4-10)18-15(20)11-5-8-13(17)14(9-11)19(22)23/h3-9H,2,17H2,1H3,(H,18,20).
What are the key properties of ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate?
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate has a molecular weight of 329.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 8885571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).