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84807-26-1 molecular structure
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4-nitro-2,3-dihydro-1H-indole

ChemBase ID: 276796
Molecular Formular: C8H8N2O2
Molecular Mass: 164.16132
Monoisotopic Mass: 164.05857751
SMILES and InChIs

SMILES:
[N+](=O)(c1c2c(NCC2)ccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc2c1CCN2
InChI:
InChI=1S/C8H8N2O2/c11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-3,9H,4-5H2
InChIKey:
VTQFDUKXUFJCAO-UHFFFAOYSA-N

Cite this record

CBID:276796 http://www.chembase.cn/molecule-276796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro-2,3-dihydro-1H-indole
IUPAC Traditional name
4-nitro-2,3-dihydro-1H-indole
Synonyms
4-nitro-2,3-dihydro-1H-indole
4-Nitroindoline
CAS Number
84807-26-1
MDL Number
MFCD07371624
PubChem SID
164332706
PubChem CID
13236632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13236632 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4244537  LogD (pH = 7.4) 1.4258784 
Log P 1.4258966  Molar Refractivity 45.8819 cm3
Polarizability 16.233307 Å3 Polar Surface Area 55.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
111 - 113°C expand Show data source
Hydrophobicity(logP)
2.167 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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