3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid

C11H9F3N2O4 — CID 22905129

IUPAC3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CNC(=O)c2ccccc2N1
InChIInChI=1S/C9H8N2O2.C2HF3O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8;3-2(4,5)1(6)7/h1-4H,5H2,(H,10,13)(H,11,12);(H,6,7)
InChIKeyBJQXYIAJQFPXFY-UHFFFAOYSA-N
MW290.20 g/mol
LogP1.00
Rot. Bonds

About 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid

3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 22905129) has the molecular formula C11H9F3N2O4 and a molecular weight of 290.20 g/mol. Its IUPAC name is 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID22905129
Molecular FormulaC11H9F3N2O4
Molecular Weight290.20 g/mol
Exact Mass290.05
IUPAC Name3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CNC(=O)c2ccccc2N1
InChIInChI=1S/C9H8N2O2.C2HF3O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8;3-2(4,5)1(6)7/h1-4H,5H2,(H,10,13)(H,11,12);(H,6,7)
InChIKeyBJQXYIAJQFPXFY-UHFFFAOYSA-N
XLogP1.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid (CID 22905129) is 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CNC(=O)c2ccccc2N1.
What is the InChIKey of 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is BJQXYIAJQFPXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C2HF3O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8;3-2(4,5)1(6)7/h1-4H,5H2,(H,10,13)(H,11,12);(H,6,7).
What are the key properties of 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 290.20 g/mol, XLogP of 1.00, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).