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

C16H14N2O5 — CID 2245599

IUPAC2-[(4-nitrobenzoyl)amino]ethyl benzoate
SMILESO=C(NCCOC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c19-15(12-6-8-14(9-7-12)18(21)22)17-10-11-23-16(20)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,19)
InChIKeyQZCLCQKAORWCSB-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.18
Rot. Bonds6

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

2-[(4-nitrobenzoyl)amino]ethyl benzoate (PubChem CID 2245599) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[(4-nitrobenzoyl)amino]ethyl benzoate.

Molecular Properties

Compound Name2-[(4-nitrobenzoyl)amino]ethyl benzoate
PubChem CID2245599
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name2-[(4-nitrobenzoyl)amino]ethyl benzoate
SMILESO=C(NCCOC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c19-15(12-6-8-14(9-7-12)18(21)22)17-10-11-23-16(20)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,19)
InChIKeyQZCLCQKAORWCSB-UHFFFAOYSA-N
XLogP2.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzoate?
The IUPAC name of 2-[(4-nitrobenzoyl)amino]ethyl benzoate (CID 2245599) is 2-[(4-nitrobenzoyl)amino]ethyl benzoate.
What is the SMILES notation for 2-[(4-nitrobenzoyl)amino]ethyl benzoate?
The canonical SMILES for 2-[(4-nitrobenzoyl)amino]ethyl benzoate is O=C(NCCOC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrobenzoyl)amino]ethyl benzoate?
The InChIKey is QZCLCQKAORWCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-15(12-6-8-14(9-7-12)18(21)22)17-10-11-23-16(20)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,19).
What are the key properties of 2-[(4-nitrobenzoyl)amino]ethyl benzoate?
2-[(4-nitrobenzoyl)amino]ethyl benzoate has a molecular weight of 314.30 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrobenzoyl)amino]ethyl benzoate is sourced from PubChem (CID 2245599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).