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MFCD13562986 molecular structure
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N-(azetidin-3-yl)benzamide

ChemBase ID: 50412
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
C(=O)(NC1CNC1)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)NC1CNC1
InChI:
InChI=1S/C10H12N2O/c13-10(12-9-6-11-7-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKey:
OPYOGWIZRCQGOP-UHFFFAOYSA-N

Cite this record

CBID:50412 http://www.chembase.cn/molecule-50412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(azetidin-3-yl)benzamide
IUPAC Traditional name
N-(azetidin-3-yl)benzamide
Synonyms
N-(3-Azetidinyl)benzamide
MDL Number
MFCD13562986
PubChem SID
162055175
PubChem CID
53410704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053922 external link Add to cart Please log in.
Data Source Data ID
PubChem 53410704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.062956  H Acceptors
H Donor LogD (pH = 5.5) -2.5193222 
LogD (pH = 7.4) -1.1456249  Log P 0.5714009 
Molar Refractivity 50.4587 cm3 Polarizability 19.479795 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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