5H-Dibenzo(b,e)(1,4)diazepine, 1,2,3,4-tetrahydro-, hydrate

HCID 39453

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Basic information

CAS: 46410-78-0
Standard SMILES: C1=Nc2ccccc2NC2=C1CCCC2.O
InChIKey: AIEMPFXRFGFAQC-UHFFFAOYSA-N
Molecular formula: C13H16N2O
Average molar mass: 216.28 g/mol
Monoisotopic mass: 216.12626314

Names & identifiers

Preferred name: 5H-Dibenzo(b,e)(1,4)diazepine, 1,2,3,4-tetrahydro-, hydrate
IUPAC: 8,9,10,11-tetrahydro-7H-benzo[b][1,4]benzodiazepine;hydrate

Names & synonyms

5H-DIBENZO(b,e)(1,4)DIAZEPINE, 1,2,3,4-TETRAHYDRO-, HYDRATE1,2,3,4-Tetrahydro-5H-dibenzo(b,e)(1,4)diazepine hydrate46410-78-0DTXSID80196839RefChem:305615DTXCID701193302,3,4,5-Tetrahydro-1H-dibenzo[b,e][1,4]diazepine--water (1/1)

Database identifiers

CAS: 46410-78-0
PubChem CID: 39453
DTXSID: DTXSID80196839

Properties

Computed structural properties

Topological polar surface area: 25.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 304

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