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1215205-92-7 molecular structure
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N-(3-bromo-2-nitrophenyl)formamide

ChemBase ID: 290488
Molecular Formular: C7H5BrN2O3
Molecular Mass: 245.0302
Monoisotopic Mass: 243.94835403
SMILES and InChIs

SMILES:
O=CNc1cccc(Br)c1[N+](=O)[O-]
Canonical SMILES:
O=CNc1cccc(c1[N+](=O)[O-])Br
InChI:
InChI=1S/C7H5BrN2O3/c8-5-2-1-3-6(9-4-11)7(5)10(12)13/h1-4H,(H,9,11)
InChIKey:
XWMXJFWDNJOTJI-UHFFFAOYSA-N

Cite this record

CBID:290488 http://www.chembase.cn/molecule-290488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-bromo-2-nitrophenyl)formamide
IUPAC Traditional name
N-(3-bromo-2-nitrophenyl)formamide
Synonyms
N-(3-Bromo-2-nitrophenyl)formamide
CAS Number
1215205-92-7
PubChem SID
180676019
PubChem CID
53216228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229523 Please log in.
Data Source Data ID
PubChem 53216228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.4294405  H Acceptors
H Donor LogD (pH = 5.5) 1.8709939 
LogD (pH = 7.4) 1.8709557  Log P 1.8709943 
Molar Refractivity 50.3738 cm3 Polarizability 18.357265 Å3
Polar Surface Area 72.24 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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