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374633-30-4 molecular structure
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6-bromo-3-methyl-4-nitro-1H-indole

ChemBase ID: 813318
Molecular Formular: C9H7BrN2O2
Molecular Mass: 255.06808
Monoisotopic Mass: 253.96908947
SMILES and InChIs

SMILES:
c1c(c2c(cc(cc2[nH]1)Br)[N+](=O)[O-])C
Canonical SMILES:
Brc1cc2[nH]cc(c2c(c1)[N+](=O)[O-])C
InChI:
InChI=1S/C9H7BrN2O2/c1-5-4-11-7-2-6(10)3-8(9(5)7)12(13)14/h2-4,11H,1H3
InChIKey:
CUAKXJRQJGNPCG-UHFFFAOYSA-N

Cite this record

CBID:813318 http://www.chembase.cn/molecule-813318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3-methyl-4-nitro-1H-indole
IUPAC Traditional name
6-bromo-3-methyl-4-nitro-1H-indole
Synonyms
6-BROMO-3-METHYL-4-NITROINDOLE
CAS Number
374633-30-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34652 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34652 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.153355  H Acceptors
H Donor LogD (pH = 5.5) 3.294166 
LogD (pH = 7.4) 3.2941658  Log P 3.294166 
Molar Refractivity 56.129 cm3 Polarizability 21.977486 Å3
Polar Surface Area 58.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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