3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C10H6F3N3O4 — CID 23354419

IUPAC3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC([N+](=O)[O-])C(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)4-1-2-5-6(3-4)14-9(18)7(16(19)20)15-8(5)17/h1-3,7H,(H,14,18)(H,15,17)
InChIKeyAMTSHFXFFYNPFG-UHFFFAOYSA-N
MW289.17 g/mol
LogP0.99
Rot. Bonds1

About 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 23354419) has the molecular formula C10H6F3N3O4 and a molecular weight of 289.17 g/mol. Its IUPAC name is 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID23354419
Molecular FormulaC10H6F3N3O4
Molecular Weight289.17 g/mol
Exact Mass289.03
IUPAC Name3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC([N+](=O)[O-])C(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)4-1-2-5-6(3-4)14-9(18)7(16(19)20)15-8(5)17/h1-3,7H,(H,14,18)(H,15,17)
InChIKeyAMTSHFXFFYNPFG-UHFFFAOYSA-N
XLogP0.99
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 23354419) is 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1NC([N+](=O)[O-])C(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is AMTSHFXFFYNPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O4/c11-10(12,13)4-1-2-5-6(3-4)14-9(18)7(16(19)20)15-8(5)17/h1-3,7H,(H,14,18)(H,15,17).
What are the key properties of 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 289.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-8-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 23354419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).