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27389-49-7 molecular structure
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3,5-dimethylbenzohydrazide

ChemBase ID: 25792
Molecular Formular: C9H12N2O
Molecular Mass: 164.20438
Monoisotopic Mass: 164.09496301
SMILES and InChIs

SMILES:
c1(C(=O)NN)cc(cc(c1)C)C
Canonical SMILES:
NNC(=O)c1cc(C)cc(c1)C
InChI:
InChI=1S/C9H12N2O/c1-6-3-7(2)5-8(4-6)9(12)11-10/h3-5H,10H2,1-2H3,(H,11,12)
InChIKey:
JAXXNYJSWNHITI-UHFFFAOYSA-N

Cite this record

CBID:25792 http://www.chembase.cn/molecule-25792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethylbenzohydrazide
IUPAC Traditional name
3,5-dimethylbenzohydrazide
Synonyms
3,5-Dimethylbenzohydrazide
CAS Number
27389-49-7
MDL Number
MFCD01993717
PubChem SID
160989099
PubChem CID
3858346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3858346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.601561  H Acceptors
H Donor LogD (pH = 5.5) 1.5533415 
LogD (pH = 7.4) 1.5542417  Log P 1.5542532 
Molar Refractivity 49.7029 cm3 Polarizability 18.111237 Å3
Polar Surface Area 55.12 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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