[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C17H13N3O5 — CID 8765971

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c18-10-12-5-7-14(8-6-12)19-16(21)11-25-17(22)9-13-3-1-2-4-15(13)20(23)24/h1-8H,9,11H2,(H,19,21)
InChIKeyNYXWSPISHFMGDU-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.19
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 8765971) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID8765971
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c18-10-12-5-7-14(8-6-12)19-16(21)11-25-17(22)9-13-3-1-2-4-15(13)20(23)24/h1-8H,9,11H2,(H,19,21)
InChIKeyNYXWSPISHFMGDU-UHFFFAOYSA-N
XLogP2.19
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.19
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-(4-ethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833036
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
CID 2091999
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833001
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7832893
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4803020
[2-(4-cyanoanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828754
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(2-nitrophenyl)acetate
CID 8765931
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765919
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517670

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 8765971) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is N#Cc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is NYXWSPISHFMGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c18-10-12-5-7-14(8-6-12)19-16(21)11-25-17(22)9-13-3-1-2-4-15(13)20(23)24/h1-8H,9,11H2,(H,19,21).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 339.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 8765971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).