2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate

C16H13N3O7 — CID 2726054

IUPAC2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate
SMILESO=C(NCCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O7/c20-15(11-1-5-13(6-2-11)18(22)23)17-9-10-26-16(21)12-3-7-14(8-4-12)19(24)25/h1-8H,9-10H2,(H,17,20)
InChIKeyUFLWLEFNZUTMQE-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.09
Rot. Bonds7

About 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate

2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate (PubChem CID 2726054) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate
PubChem CID2726054
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate
SMILESO=C(NCCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O7/c20-15(11-1-5-13(6-2-11)18(22)23)17-9-10-26-16(21)12-3-7-14(8-4-12)19(24)25/h1-8H,9-10H2,(H,17,20)
InChIKeyUFLWLEFNZUTMQE-UHFFFAOYSA-N
XLogP2.09
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate (CID 2726054) is 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate is O=C(NCCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate?
The InChIKey is UFLWLEFNZUTMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c20-15(11-1-5-13(6-2-11)18(22)23)17-9-10-26-16(21)12-3-7-14(8-4-12)19(24)25/h1-8H,9-10H2,(H,17,20).
What are the key properties of 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate?
2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate has a molecular weight of 359.29 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrobenzoyl)amino]ethyl 4-nitrobenzoate is sourced from PubChem (CID 2726054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).