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890707-29-6 molecular structure
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2-amino-5-cyano-N,3-dimethylbenzamide

ChemBase ID: 291351
Molecular Formular: C10H11N3O
Molecular Mass: 189.21384
Monoisotopic Mass: 189.09021199
SMILES and InChIs

SMILES:
O=C(NC)c1cc(C#N)cc(C)c1N
Canonical SMILES:
CNC(=O)c1cc(C#N)cc(c1N)C
InChI:
InChI=1S/C10H11N3O/c1-6-3-7(5-11)4-8(9(6)12)10(14)13-2/h3-4H,12H2,1-2H3,(H,13,14)
InChIKey:
UOCPQZOXOQZEGV-UHFFFAOYSA-N

Cite this record

CBID:291351 http://www.chembase.cn/molecule-291351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-cyano-N,3-dimethylbenzamide
IUPAC Traditional name
2-amino-5-cyano-N,3-dimethylbenzamide
Synonyms
2-Amino-5-cyano-N,3-dimethylbenzamide
CAS Number
890707-29-6
MDL Number
MFCD20690897
PubChem SID
180676882
PubChem CID
25157282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231178 Please log in.
Data Source Data ID
PubChem 25157282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.804025  H Acceptors
H Donor LogD (pH = 5.5) 1.2381519 
LogD (pH = 7.4) 1.2381538  Log P 1.2381538 
Molar Refractivity 55.4963 cm3 Polarizability 19.744389 Å3
Polar Surface Area 78.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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