ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate

C17H16N2O5 — CID 973393

IUPACethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-2-24-16(20)10-12-6-8-14(9-7-12)18-17(21)13-4-3-5-15(11-13)19(22)23/h3-9,11H,2,10H2,1H3,(H,18,21)
InChIKeyIMSXAHWKMPUEKK-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate

ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate (PubChem CID 973393) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate
PubChem CID973393
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Nameethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-2-24-16(20)10-12-6-8-14(9-7-12)18-17(21)13-4-3-5-15(11-13)19(22)23/h3-9,11H,2,10H2,1H3,(H,18,21)
InChIKeyIMSXAHWKMPUEKK-UHFFFAOYSA-N
XLogP2.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate (CID 973393) is ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate?
The InChIKey is IMSXAHWKMPUEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-2-24-16(20)10-12-6-8-14(9-7-12)18-17(21)13-4-3-5-15(11-13)19(22)23/h3-9,11H,2,10H2,1H3,(H,18,21).
What are the key properties of ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate?
ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate has a molecular weight of 328.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-nitrobenzoyl)amino]phenyl]acetate is sourced from PubChem (CID 973393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).