[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate

C17H15N3O6 — CID 7864342

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O6/c1-11(21)18-12-5-4-6-13(9-12)19-16(22)10-26-17(23)14-7-2-3-8-15(14)20(24)25/h2-9H,10H2,1H3,(H,18,21)(H,19,22)
InChIKeySKHRUQDCOXYNOY-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.35
Rot. Bonds6

About [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate

[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 7864342) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
PubChem CID7864342
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O6/c1-11(21)18-12-5-4-6-13(9-12)19-16(22)10-26-17(23)14-7-2-3-8-15(14)20(24)25/h2-9H,10H2,1H3,(H,18,21)(H,19,22)
InChIKeySKHRUQDCOXYNOY-UHFFFAOYSA-N
XLogP2.35
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 9454754
[2-(3-acetamidoanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229076
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 2619648
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 8859744
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate (CID 7864342) is [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate is CC(=O)Nc1cccc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is SKHRUQDCOXYNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-11(21)18-12-5-4-6-13(9-12)19-16(22)10-26-17(23)14-7-2-3-8-15(14)20(24)25/h2-9H,10H2,1H3,(H,18,21)(H,19,22).
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate?
[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 357.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 7864342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).