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MFCD06245405 molecular structure
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2-(4-nitrophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

ChemBase ID: 73494
Molecular Formular: C15H15N3O2
Molecular Mass: 269.2985
Monoisotopic Mass: 269.11642674
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)C1Nc2ccccc2NCC1)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)C1CCNc2c(N1)cccc2
InChI:
InChI=1S/C15H15N3O2/c19-18(20)12-7-5-11(6-8-12)13-9-10-16-14-3-1-2-4-15(14)17-13/h1-8,13,16-17H,9-10H2
InChIKey:
BCMPGVGSPVNQHE-UHFFFAOYSA-N

Cite this record

CBID:73494 http://www.chembase.cn/molecule-73494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitrophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
IUPAC Traditional name
2-(4-nitrophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
Synonyms
2-(4-Nitrophenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
MDL Number
MFCD06245405
PubChem SID
162038413
PubChem CID
2771718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01592 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.712456  H Acceptors
H Donor LogD (pH = 5.5) 2.3859138 
LogD (pH = 7.4) 2.5292878  Log P 2.5314612 
Molar Refractivity 80.9495 cm3 Polarizability 28.850424 Å3
Polar Surface Area 69.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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