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5042-55-7 molecular structure
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5-nitrobenzene-1,3-diamine

ChemBase ID: 58447
Molecular Formular: C6H7N3O2
Molecular Mass: 153.13868
Monoisotopic Mass: 153.05382648
SMILES and InChIs

SMILES:
c1c(cc(cc1N)[N+](=O)[O-])N
Canonical SMILES:
Nc1cc(cc(c1)N)[N+](=O)[O-]
InChI:
InChI=1S/C6H7N3O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,7-8H2
InChIKey:
DFWXYHZQNLIBLY-UHFFFAOYSA-N

Cite this record

CBID:58447 http://www.chembase.cn/molecule-58447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitrobenzene-1,3-diamine
IUPAC Traditional name
5-nitrobenzene-1,3-diamine
Synonyms
5-Nitrobenzene-1,3-diamine
CAS Number
5042-55-7
MDL Number
MFCD00025291
PubChem SID
162063210
PubChem CID
21134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
063628 external link Add to cart Please log in.
Data Source Data ID
PubChem 21134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2538795  LogD (pH = 7.4) 0.2553592 
Log P 0.2553781  Molar Refractivity 42.7835 cm3
Polarizability 14.527558 Å3 Polar Surface Area 97.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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