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MFCD00207887 molecular structure
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[amino(2,6-dichlorophenyl)methylidene]amino 2,6-dichloropyridine-4-carboxylate

ChemBase ID: 86408
Molecular Formular: C13H7Cl4N3O2
Molecular Mass: 379.02558
Monoisotopic Mass: 376.9292372
SMILES and InChIs

SMILES:
n1c(cc(cc1Cl)C(=O)O/N=C(/c1c(cccc1Cl)Cl)\N)Cl
Canonical SMILES:
Clc1nc(Cl)cc(c1)C(=O)O/N=C(/c1c(Cl)cccc1Cl)\N
InChI:
InChI=1S/C13H7Cl4N3O2/c14-7-2-1-3-8(15)11(7)12(18)20-22-13(21)6-4-9(16)19-10(17)5-6/h1-5H,(H2,18,20)
InChIKey:
GGIHANZFULJJGQ-UHFFFAOYSA-N

Cite this record

CBID:86408 http://www.chembase.cn/molecule-86408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[amino(2,6-dichlorophenyl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
IUPAC Traditional name
[amino(2,6-dichlorophenyl)methylidene]amino 2,6-dichloropyridine-4-carboxylate
Synonyms
O1-[(2,6-dichloro-4-pyridyl)carbonyl]-2,6-dichlorobenzene-1-carbohydroximamide
MDL Number
MFCD00207887
PubChem SID
162073524
PubChem CID
9582995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29534 external link Add to cart Please log in.
Data Source Data ID
PubChem 9582995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7264166  LogD (pH = 7.4) 4.72646 
Log P 4.7264605  Molar Refractivity 88.0871 cm3
Polarizability 33.169724 Å3 Polar Surface Area 77.57 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

INTERNET

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