[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate

C12H10F3N3O6 — CID 26726755

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H10F3N3O6/c13-12(14,15)6-16-11(21)17-9(19)5-24-10(20)7-3-1-2-4-8(7)18(22)23/h1-4H,5-6H2,(H2,16,17,19,21)
InChIKeyYQRLUUCVFDKWAY-UHFFFAOYSA-N
MW349.22 g/mol
LogP1.14
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate (PubChem CID 26726755) has the molecular formula C12H10F3N3O6 and a molecular weight of 349.22 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate
PubChem CID26726755
Molecular FormulaC12H10F3N3O6
Molecular Weight349.22 g/mol
Exact Mass349.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H10F3N3O6/c13-12(14,15)6-16-11(21)17-9(19)5-24-10(20)7-3-1-2-4-8(7)18(22)23/h1-4H,5-6H2,(H2,16,17,19,21)
InChIKeyYQRLUUCVFDKWAY-UHFFFAOYSA-N
XLogP1.14
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 51.14
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-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-methyl-3-nitrobenzoate
CID 8887025
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55423830
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate
CID 2619259
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 27343158
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 27324774
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate
CID 26734941
2-(2-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 2500342
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 8737123

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate (CID 26726755) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate is O=C(COC(=O)c1ccccc1[N+](=O)[O-])NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate?
The InChIKey is YQRLUUCVFDKWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O6/c13-12(14,15)6-16-11(21)17-9(19)5-24-10(20)7-3-1-2-4-8(7)18(22)23/h1-4H,5-6H2,(H2,16,17,19,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate has a molecular weight of 349.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate is sourced from PubChem (CID 26726755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).