[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate

C18H18N2O5 — CID 2402200

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-13(2)19(15-6-4-3-5-7-15)17(21)12-25-18(22)14-8-10-16(11-9-14)20(23)24/h3-11,13H,12H2,1-2H3
InChIKeyNKEZNIUMUAANEO-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.19
Rot. Bonds6

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate (PubChem CID 2402200) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate
PubChem CID2402200
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-13(2)19(15-6-4-3-5-7-15)17(21)12-25-18(22)14-8-10-16(11-9-14)20(23)24/h3-11,13H,12H2,1-2H3
InChIKeyNKEZNIUMUAANEO-UHFFFAOYSA-N
XLogP3.19
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate (CID 2402200) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate is CC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate?
The InChIKey is NKEZNIUMUAANEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13(2)19(15-6-4-3-5-7-15)17(21)12-25-18(22)14-8-10-16(11-9-14)20(23)24/h3-11,13H,12H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate is sourced from PubChem (CID 2402200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).