[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate

C17H13N3O5 — CID 8859744

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c18-10-9-12-5-7-13(8-6-12)19-16(21)11-25-17(22)14-3-1-2-4-15(14)20(23)24/h1-8H,9,11H2,(H,19,21)
InChIKeyGVRVMNHUDXOFIH-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.46
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 8859744) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID8859744
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c18-10-9-12-5-7-13(8-6-12)19-16(21)11-25-17(22)14-3-1-2-4-15(14)20(23)24/h1-8H,9,11H2,(H,19,21)
InChIKeyGVRVMNHUDXOFIH-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517670
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 28593747
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 2619648
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125242
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864342
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 9454754
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 674702
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7604448

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate (CID 8859744) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate is N#CCc1ccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is GVRVMNHUDXOFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c18-10-9-12-5-7-13(8-6-12)19-16(21)11-25-17(22)14-3-1-2-4-15(14)20(23)24/h1-8H,9,11H2,(H,19,21).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 339.31 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 8859744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).