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124476-81-9 molecular structure
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4,6-diamino-2-oxo-1-phenyl-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile

ChemBase ID: 229776
Molecular Formular: C14H11N5O
Molecular Mass: 265.27004
Monoisotopic Mass: 265.09636
SMILES and InChIs

SMILES:
c12c(c(c(c(n2)N)C#N)N)CC(=O)N1c1ccccc1
Canonical SMILES:
N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccccc1
InChI:
InChI=1S/C14H11N5O/c15-7-10-12(16)9-6-11(20)19(14(9)18-13(10)17)8-4-2-1-3-5-8/h1-5H,6H2,(H4,16,17,18)
InChIKey:
HOVPHPWNBCZIGP-UHFFFAOYSA-N

Cite this record

CBID:229776 http://www.chembase.cn/molecule-229776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-diamino-2-oxo-1-phenyl-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
IUPAC Traditional name
4,6-diamino-2-oxo-1-phenyl-3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
Synonyms
4,6-Diamino-2-oxo-1-phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CAS Number
124476-81-9
MDL Number
MFCD00496415
PubChem SID
164285686
PubChem CID
2325122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02688 external link Add to cart Please log in.
Data Source Data ID
PubChem 2325122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.068833  H Acceptors
H Donor LogD (pH = 5.5) 0.7527349 
LogD (pH = 7.4) 0.76341414  Log P 0.7635616 
Molar Refractivity 76.0709 cm3 Polarizability 27.28018 Å3
Polar Surface Area 109.03 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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