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MFCD02089975 molecular structure
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(1-amino-2-chloroethylidene)amino 4-nitrobenzoate

ChemBase ID: 84468
Molecular Formular: C9H8ClN3O4
Molecular Mass: 257.63052
Monoisotopic Mass: 257.02033343
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)C(=O)O/N=C(\N)/CCl)[O-]
Canonical SMILES:
ClC/C(=N/OC(=O)c1ccc(cc1)[N+](=O)[O-])/N
InChI:
InChI=1S/C9H8ClN3O4/c10-5-8(11)12-17-9(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,11,12)
InChIKey:
HAWHYMHYQVGJLR-UHFFFAOYSA-N

Cite this record

CBID:84468 http://www.chembase.cn/molecule-84468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-amino-2-chloroethylidene)amino 4-nitrobenzoate
IUPAC Traditional name
(1-amino-2-chloroethylidene)amino 4-nitrobenzoate
Synonyms
2-chloro-N'-[(4-nitrobenzoyl)oxy]ethanimidamide
MDL Number
MFCD02089975
PubChem SID
162071584
PubChem CID
5789659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27347 external link Add to cart Please log in.
Data Source Data ID
PubChem 5789659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7105801  LogD (pH = 7.4) 1.7107513 
Log P 1.7107536  Molar Refractivity 60.3096 cm3
Polarizability 22.36416 Å3 Polar Surface Area 110.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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