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289483-80-3 molecular structure
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4-methyl-7-nitro-1H-indole

ChemBase ID: 294489
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
O=[N+](c1ccc(C)c2c1[nH]cc2)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c2c1[nH]cc2)C
InChI:
InChI=1S/C9H8N2O2/c1-6-2-3-8(11(12)13)9-7(6)4-5-10-9/h2-5,10H,1H3
InChIKey:
LXZHCIXJJSWNNT-UHFFFAOYSA-N

Cite this record

CBID:294489 http://www.chembase.cn/molecule-294489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-7-nitro-1H-indole
IUPAC Traditional name
4-methyl-7-nitro-1H-indole
Synonyms
4-Methyl-7-nitro-1H-indole
CAS Number
289483-80-3
MDL Number
MFCD07780760
PubChem SID
180680020
PubChem CID
11535656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11535656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.856994  H Acceptors
H Donor LogD (pH = 5.5) 2.5254133 
LogD (pH = 7.4) 2.5254133  Log P 2.5254133 
Molar Refractivity 48.5062 cm3 Polarizability 19.157482 Å3
Polar Surface Area 58.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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