Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]benzoate

C16H13N3O7 — CID 3102908

IUPACethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
SMILESCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
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
LogP2.60
Rot. Bonds5

About Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]benzoate

Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]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-dinitrophenyl)carbonylamino]benzoate
PubChem CID3102908
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Nameethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
SMILESCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
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
XLogP2.60
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity549

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]benzoate?
The IUPAC name of Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]benzoate (CID 3102908) is ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate.
What is the SMILES notation for Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]benzoate?
The canonical SMILES for Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]benzoate is CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]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-dinitrophenyl)carbonylamino]benzoate?
Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]benzoate has a molecular weight of 359.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-[(2,4-dinitrophenyl)carbonylamino]benzoate is sourced from PubChem (CID 3102908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).