[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate

C16H13ClN2O6 — CID 7770548

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O6/c17-11-2-1-3-12(8-11)18-15(20)9-25-16(21)10-24-14-6-4-13(5-7-14)19(22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyJRIOJXVKJUFUEF-UHFFFAOYSA-N
MW364.74 g/mol
LogP2.81
Rot. Bonds7

About [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate

[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770548) has the molecular formula C16H13ClN2O6 and a molecular weight of 364.74 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
PubChem CID7770548
Molecular FormulaC16H13ClN2O6
Molecular Weight364.74 g/mol
Exact Mass364.05
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O6/c17-11-2-1-3-12(8-11)18-15(20)9-25-16(21)10-24-14-6-4-13(5-7-14)19(22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyJRIOJXVKJUFUEF-UHFFFAOYSA-N
XLogP2.81
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 52.81
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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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7274004
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140711
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770488
N-(3-fluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 802614
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
[2-(3-chloroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4803026
2-chloro-N-[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 1326900
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate (CID 7770548) is [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate is O=C(COC(=O)COc1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is JRIOJXVKJUFUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6/c17-11-2-1-3-12(8-11)18-15(20)9-25-16(21)10-24-14-6-4-13(5-7-14)19(22)23/h1-8H,9-10H2,(H,18,20).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate?
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 364.74 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).