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1314987-29-5 molecular structure
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2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroaniline

ChemBase ID: 290502
Molecular Formular: C14H13BrN2O3
Molecular Mass: 337.16862
Monoisotopic Mass: 336.01095429
SMILES and InChIs

SMILES:
Nc1c([N+](=O)[O-])cc(Cc2ccc(OC)cc2)cc1Br
Canonical SMILES:
COc1ccc(cc1)Cc1cc(Br)c(c(c1)[N+](=O)[O-])N
InChI:
InChI=1S/C14H13BrN2O3/c1-20-11-4-2-9(3-5-11)6-10-7-12(15)14(16)13(8-10)17(18)19/h2-5,7-8H,6,16H2,1H3
InChIKey:
QZORVWPTRBWLPT-UHFFFAOYSA-N

Cite this record

CBID:290502 http://www.chembase.cn/molecule-290502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroaniline
IUPAC Traditional name
2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroaniline
Synonyms
2-Bromo-4-(4-methoxybenzyl)-6-nitroaniline
CAS Number
1314987-29-5
PubChem SID
180676033
PubChem CID
54759053

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229540 Please log in.
Data Source Data ID
PubChem 54759053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.290315  H Acceptors
H Donor LogD (pH = 5.5) 4.4371796 
LogD (pH = 7.4) 4.4371796  Log P 4.4371796 
Molar Refractivity 80.9021 cm3 Polarizability 30.046944 Å3
Polar Surface Area 78.39 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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