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54744-66-0 molecular structure
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2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile

ChemBase ID: 252035
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
C1(=O)Nc2c(C1CC#N)cccc2
Canonical SMILES:
N#CCC1C(=O)Nc2c1cccc2
InChI:
InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)
InChIKey:
HGYKSFCCBATMSI-UHFFFAOYSA-N

Cite this record

CBID:252035 http://www.chembase.cn/molecule-252035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile
IUPAC Traditional name
2-(2-oxo-1,3-dihydroindol-3-yl)acetonitrile
Synonyms
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile
CAS Number
54744-66-0
MDL Number
MFCD00185671
PubChem SID
164307945
PubChem CID
98365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-23935 external link Add to cart Please log in.
Data Source Data ID
PubChem 98365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.540883  H Acceptors
H Donor LogD (pH = 5.5) 0.7973122 
LogD (pH = 7.4) 0.7973091  Log P 0.79731226 
Molar Refractivity 49.4051 cm3 Polarizability 18.002487 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
161 - 163°C expand Show data source
Hydrophobicity(logP)
0.255 expand Show data source
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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