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1261988-45-7 molecular structure
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4-bromo-N-tert-butyl-5-methoxy-2-nitroaniline

ChemBase ID: 290293
Molecular Formular: C11H15BrN2O3
Molecular Mass: 303.1524
Monoisotopic Mass: 302.02660435
SMILES and InChIs

SMILES:
O=[N+](c1cc(Br)c(OC)cc1NC(C)(C)C)[O-]
Canonical SMILES:
COc1cc(NC(C)(C)C)c(cc1Br)[N+](=O)[O-]
InChI:
InChI=1S/C11H15BrN2O3/c1-11(2,3)13-8-6-10(17-4)7(12)5-9(8)14(15)16/h5-6,13H,1-4H3
InChIKey:
VVDLRMZYHRZKOI-UHFFFAOYSA-N

Cite this record

CBID:290293 http://www.chembase.cn/molecule-290293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-N-tert-butyl-5-methoxy-2-nitroaniline
IUPAC Traditional name
4-bromo-N-tert-butyl-5-methoxy-2-nitroaniline
Synonyms
4-Bromo-N-(tert-butyl)-5-methoxy-2-nitroaniline
CAS Number
1261988-45-7
PubChem SID
180675824
PubChem CID
53216244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228947 Please log in.
Data Source Data ID
PubChem 53216244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.223529  H Acceptors
H Donor LogD (pH = 5.5) 3.701049 
LogD (pH = 7.4) 3.7010486  Log P 3.701049 
Molar Refractivity 70.4639 cm3 Polarizability 26.139597 Å3
Polar Surface Area 64.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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