[2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate

C17H14N2O6 — CID 818194

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N2O6/c1-11(20)18-14-7-5-12(6-8-14)17(22)25-10-16(21)13-3-2-4-15(9-13)19(23)24/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYWVYSIZHDMFHSE-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.59
Rot. Bonds6

About [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate

[2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 818194) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID818194
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H14N2O6/c1-11(20)18-14-7-5-12(6-8-14)17(22)25-10-16(21)13-3-2-4-15(9-13)19(23)24/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYWVYSIZHDMFHSE-UHFFFAOYSA-N
XLogP2.59
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate (CID 818194) is [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is YWVYSIZHDMFHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-11(20)18-14-7-5-12(6-8-14)17(22)25-10-16(21)13-3-2-4-15(9-13)19(23)24/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate?
[2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 342.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 818194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).