(5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate

C11H7F3N2O4 — CID 57040229

IUPAC(5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate
SMILESO=C1NCC(OOC(=O)C(F)(F)F)=Nc2ccccc21
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)10(18)20-19-8-5-15-9(17)6-3-1-2-4-7(6)16-8/h1-4H,5H2,(H,15,17)
InChIKeyDQABUPBCBRUOLD-UHFFFAOYSA-N
MW288.18 g/mol
LogP1.50
Rot. Bonds

About (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate

(5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate (PubChem CID 57040229) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate.

Molecular Properties

Compound Name(5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate
PubChem CID57040229
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Name(5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate
SMILESO=C1NCC(OOC(=O)C(F)(F)F)=Nc2ccccc21
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)10(18)20-19-8-5-15-9(17)6-3-1-2-4-7(6)16-8/h1-4H,5H2,(H,15,17)
InChIKeyDQABUPBCBRUOLD-UHFFFAOYSA-N
XLogP1.50
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
CID 22905129
2,3-dihydroisoindol-1-one;methane
CID 161271775
bis(benzimidazol-2-one);2,3-dihydroisoindol-1-one
CID 158725420
3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone
CID 102364029
2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one
CID 155118496
(2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate
CID 102529652
methyl 2,3-dihydroxy-3-(1-oxo-2,3-dihydroisoindol-4-yl)propanoate
CID 171864295
1-oxo-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
CID 155595340
(3-oxoindol-2-yl) hydrogen carbonate
CID 70554420
2,3-dihydroisoindol-1-one;isoindole-1,3-dione
CID 68591479
phenyliodanuidyl 2,2,2-trifluoroacetate
CID 58935273
4-fluoro-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 130116159

Frequently Asked Questions

What is the IUPAC name of (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate?
The IUPAC name of (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate (CID 57040229) is (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate.
What is the SMILES notation for (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate?
The canonical SMILES for (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate is O=C1NCC(OOC(=O)C(F)(F)F)=Nc2ccccc21.
What is the InChIKey of (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate?
The InChIKey is DQABUPBCBRUOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c12-11(13,14)10(18)20-19-8-5-15-9(17)6-3-1-2-4-7(6)16-8/h1-4H,5H2,(H,15,17).
What are the key properties of (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate?
(5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate has a molecular weight of 288.18 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-3,4-dihydro-1,4-benzodiazepin-2-yl) 2,2,2-trifluoroethaneperoxoate is sourced from PubChem (CID 57040229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).