ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate

C16H13N3O7 — CID 3102908

IUPACethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O7/c1-2-26-16(21)10-3-5-11(6-4-10)17-15(20)13-8-7-12(18(22)23)9-14(13)19(24)25/h3-9H,2H2,1H3,(H,17,20)
InChIKeyHWIGIRUJTQCXDA-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.93
Rot. Bonds6

About ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate

ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate (PubChem CID 3102908) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
PubChem CID3102908
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Nameethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O7/c1-2-26-16(21)10-3-5-11(6-4-10)17-15(20)13-8-7-12(18(22)23)9-14(13)19(24)25/h3-9H,2H2,1H3,(H,17,20)
InChIKeyHWIGIRUJTQCXDA-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3587276
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
CID 3095747

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate (CID 3102908) is ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate?
The InChIKey is HWIGIRUJTQCXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-2-26-16(21)10-3-5-11(6-4-10)17-15(20)13-8-7-12(18(22)23)9-14(13)19(24)25/h3-9H,2H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate?
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate has a molecular weight of 359.29 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate is sourced from PubChem (CID 3102908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).