CAS 5755-07-7|CAS 5755-07-7|1,3,4,5-Tetrahydro-benzo[b][1,4]diazepin-2-one|1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one|2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one|1H-2,3,4,5-Tetrahydro-1,5-benzodia...

General Information

Structure

Molecular Formula

C₉H₁₀N₂O

Molecular Mass

162.1885

Exact Mass

162.07931295

Charge

InChI

InChI=1S/C9H10N2O/c12-9-5-6-10-7-3-1-2-4-8(7)11-9/h1-4,10H,5-6H2,(H,11,12)

InChIKey

XTDMZEZDXXJVMK-UHFFFAOYSA-N

Canonic Smiles

O=C1CCNc2c(N1)cccc2

Isomeric Smiles

c12c(cccc2)NCCC(=O)N1

Calculated Properties

JChem

Acid pKa

13.882794

H Acceptors

H Donor

LogD (pH = 5.5)

0.60373336

LogD (pH = 7.4)

0.62184006

Log P

0.6220761

Molar Refractivity

49.2551

Polarizability

17.459734

Polar Surface Area

41.13

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1,3,4,5-Tetrahydro-benzo[b][1,4]diazepin-2-one1,3,4,5-Tetrahydro-2H-1,5-benzodiazepin-2-one2,3,4,5-Tetrahydro-1H-1,5-benzodiazepin-2-one1H-2,3,4,5-Tetrahydro-1,5-benzodiazepin-2-one2-Oxo-3H-1,2,4,5-tetrahydro-1,5-benzodiazepineNSC 117072,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

IUPAC name

2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

IUPAC Traditional name

1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

Names and Identifiers

Registration numbers

CAS Number

5755-07-75755-07-7

MDL Number

MFCD00612448

PubChem SID

160977175