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4414-87-3 molecular structure
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2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile

ChemBase ID: 284915
Molecular Formular: C9H7N3
Molecular Mass: 157.17198
Monoisotopic Mass: 157.06399724
SMILES and InChIs

SMILES:
[nH]1c2c(c(c1)CC#N)cccn2
Canonical SMILES:
C(c1c[nH]c2c1cccn2)C#N
InChI:
InChI=1S/C9H7N3/c10-4-3-7-6-12-9-8(7)2-1-5-11-9/h1-2,5-6H,3H2,(H,11,12)
InChIKey:
KSBVCBLNHLSKFN-UHFFFAOYSA-N

Cite this record

CBID:284915 http://www.chembase.cn/molecule-284915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile
IUPAC Traditional name
2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile
Synonyms
2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile
2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CAS Number
4414-87-3
MDL Number
MFCD09756053
PubChem SID
180670446
PubChem CID
21911990

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21911990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.790002  H Acceptors
H Donor LogD (pH = 5.5) 0.89795023 
LogD (pH = 7.4) 0.91724175  Log P 0.9174946 
Molar Refractivity 45.2271 cm3 Polarizability 17.498167 Å3
Polar Surface Area 52.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
139 - 141°C expand Show data source
Hydrophobicity(logP)
0.597 expand Show data source
Purity
95% expand Show data source
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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