[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate

C16H14N2O5 — CID 2619575

IUPAC[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C16H14N2O5/c19-15(17-10-12-6-2-1-3-7-12)11-23-16(20)13-8-4-5-9-14(13)18(21)22/h1-9H,10-11H2,(H,17,19)
InChIKeyCHUJAFYCNMOPBD-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.07
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate

[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 2619575) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
PubChem CID2619575
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C16H14N2O5/c19-15(17-10-12-6-2-1-3-7-12)11-23-16(20)13-8-4-5-9-14(13)18(21)22/h1-9H,10-11H2,(H,17,19)
InChIKeyCHUJAFYCNMOPBD-UHFFFAOYSA-N
XLogP2.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
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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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
N-benzyl-4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3284801
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate
CID 26726755
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
N-benzyl-4-(2-nitrophenyl)butanamide
CID 118501248
[2-(benzylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854954
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate (CID 2619575) is [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate is O=C(COC(=O)c1ccccc1[N+](=O)[O-])NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is CHUJAFYCNMOPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-15(17-10-12-6-2-1-3-7-12)11-23-16(20)13-8-4-5-9-14(13)18(21)22/h1-9H,10-11H2,(H,17,19).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate?
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 314.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 2619575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).