2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone

C16H16N2O4 — CID 110825014

IUPAC2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone
SMILESCCOc1ccccc1NCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O4/c1-2-22-16-9-4-3-8-14(16)17-11-15(19)12-6-5-7-13(10-12)18(20)21/h3-10,17H,2,11H2,1H3
InChIKeyQBWNEZSOTMXUEZ-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.29
Rot. Bonds7

About 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone

2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone (PubChem CID 110825014) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone
PubChem CID110825014
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone
SMILESCCOc1ccccc1NCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O4/c1-2-22-16-9-4-3-8-14(16)17-11-15(19)12-6-5-7-13(10-12)18(20)21/h3-10,17H,2,11H2,1H3
InChIKeyQBWNEZSOTMXUEZ-UHFFFAOYSA-N
XLogP3.29
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.29
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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Related Compounds

N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168074
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
CID 23765422
2-acetamido-N-(2-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926261
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176240
3-nitro-N-[2-(2-phenylethoxy)phenyl]benzamide
CID 55674920
2-ethoxy-N-(4-nitrophenyl)aniline
CID 4763832
N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342835

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone (CID 110825014) is 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone is CCOc1ccccc1NCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone?
The InChIKey is QBWNEZSOTMXUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-22-16-9-4-3-8-14(16)17-11-15(19)12-6-5-7-13(10-12)18(20)21/h3-10,17H,2,11H2,1H3.
What are the key properties of 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone?
2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone has a molecular weight of 300.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 110825014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).