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5465-96-3 molecular structure
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N-nitro-4,5-dihydro-1H-imidazol-2-amine

ChemBase ID: 798308
Molecular Formular: C3H6N4O2
Molecular Mass: 130.10534
Monoisotopic Mass: 130.04907545
SMILES and InChIs

SMILES:
N1C(=NCC1)N[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)NC1=NCCN1
InChI:
InChI=1S/C3H6N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
InChIKey:
DJZWNSRUEJSEEB-UHFFFAOYSA-N

Cite this record

CBID:798308 http://www.chembase.cn/molecule-798308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-nitro-4,5-dihydro-1H-imidazol-2-amine
IUPAC Traditional name
N-nitro-4,5-dihydro-1H-imidazol-2-amine
Synonyms
2-nitroaminoimidazoline
CAS Number
5465-96-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10860 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10860 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.42918  LogD (pH = 7.4) -5.4107847 
Log P -2.0710158  Molar Refractivity 29.1283 cm3
Polarizability 10.584435 Å3 Polar Surface Area 79.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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