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2898-08-0 molecular structure
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5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

ChemBase ID: 80533
Molecular Formular: C15H12N2O
Molecular Mass: 236.26858
Monoisotopic Mass: 236.09496301
SMILES and InChIs

SMILES:
N1c2ccccc2C(=NCC1=O)c1ccccc1
Canonical SMILES:
O=C1CN=C(c2c(N1)cccc2)c1ccccc1
InChI:
InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)
InChIKey:
IVUAAOBNUNMJQC-UHFFFAOYSA-N

Cite this record

CBID:80533 http://www.chembase.cn/molecule-80533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
IUPAC Traditional name
5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Synonyms
2,3-Dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine
1,3-Dihydro-5-phenyl-2H-benzo[e][1,4]diazepin-2-one
1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one
CAS Number
2898-08-0
MDL Number
MFCD00277779
PubChem SID
162067653
PubChem CID
76175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 76175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.321963  H Acceptors
H Donor LogD (pH = 5.5) 2.603321 
LogD (pH = 7.4) 2.607912  Log P 2.6079757 
Molar Refractivity 71.8912 cm3 Polarizability 26.62509 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store at -20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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