1H-1,5-Benzodiazepine-2,4(3H,5H)-dione

HCID 283534

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Basic information

CAS: 49799-48-6
Standard SMILES: O=C1CC(=O)Nc2ccccc2N1
InChIKey: UNFHOAZOCIELCW-UHFFFAOYSA-N
Molecular formula: C9H8N2O2
Average molar mass: 176.17 g/mol
Monoisotopic mass: 176.0585775

Names & identifiers

Preferred name: 1H-1,5-Benzodiazepine-2,4(3H,5H)-dione
IUPAC: 1,5-dihydro-1,5-benzodiazepine-2,4-dione
English name: 1,5-Dihydro-benzo[b][1,4]diazepine-2,4-dione
Molecular formula: C9H8N2O2
Molecular weight: 176.17

Names & synonyms

49799-48-61H-1,5-Benzodiazepine-2,4(3H,5H)-dioneNSC 138394F295F23IHENSC-138394UNII-F295F23IHEDTXSID601980731,5-DIHYDROBENZO(B)(1,4)DIAZEPINE-2,4-DIONEBENZO-1,4-DIAZACYCLOHEPTANE(2,3-D)-5,7-DIONERefChem:79648DTXCID901205641,5-dihydro-1,5-benzodiazepine-2,4-dione

Show more names

1,5-Benzodiazepine-2,4-dione1,5-Dihydro-Benzo[B][1,4]Diazeoine-2,4-DioneBenzo-1,4-diazacycloheptane[2,3-d]-5,7-dione1,5-Dihydro-2H-benzo[b][1,4]diazepine-2,4(3H)-dione

1H-Benzo[b][1,4]diazepine-2,4(3H,5H)-dione1,5-Dihydro-benzo[b][1,4]diazepine-2,4-dione2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dioneMFCD00464634NSC138394MLS0029204521H-1,5-Benzodiazepine-2,4(3H,5H)-dione; 1,5-Benzodiazepine-2,4-dione; 1,5-Dihydrobenzo[b][1,4]diazepine-2,4-dione; Benzo-1,4-diazacycloheptane[2,3-d]-5,7-dione; NSC 138394Oprea1_593750

Database identifiers

CAS: 49799-48-6
PubChem CID: 283534
DTXSID: DTXSID60198073
ChEMBL: CHEMBL2143016
UNII: F295F23IHE
Nikkaji: J359.612E

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 250 °C · >250 °C(Solv: dimethyl sulfoxide (67-68-5); water (7732-18-5))
Boiling point: 467.6 · 467.6±38.0 °C(Predicted)
Density: 1.266 · 1.266±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: DMSO (Slightly), Methanol (Slightly, Heated)
form: Solid
pka: 7.75 · 7.75±0.20(Predicted)
color: White to Light Yellow
FDA UNII: 295 F23IHE · F295F23IHE
HS Code: 2933998090 · 2933998090