N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine

C11H20ClN7O6 — CID 137462280

IUPACN-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine
SMILESCOCC/N=C1\CN(O)ON1.COCCNc1nonc1C(Cl)=NO
InChIInChI=1S/C6H9ClN4O3.C5H11N3O3/c1-13-3-2-8-6-4(5(7)9-12)10-14-11-6;1-10-3-2-6-5-4-8(9)11-7-5/h12H,2-3H2,1H3,(H,8,11);9H,2-4H2,1H3,(H,6,7)
InChIKeyZLLNTDUPNIWEMQ-UHFFFAOYSA-N
MW381.78 g/mol
LogP-0.33
Rot. Bonds8

About N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine

N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine (PubChem CID 137462280) has the molecular formula C11H20ClN7O6 and a molecular weight of 381.78 g/mol. Its IUPAC name is N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine.

Molecular Properties

Compound NameN-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine
PubChem CID137462280
Molecular FormulaC11H20ClN7O6
Molecular Weight381.78 g/mol
Exact Mass381.12
IUPAC NameN-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine
SMILESCOCC/N=C1\CN(O)ON1.COCCNc1nonc1C(Cl)=NO
InChIInChI=1S/C6H9ClN4O3.C5H11N3O3/c1-13-3-2-8-6-4(5(7)9-12)10-14-11-6;1-10-3-2-6-5-4-8(9)11-7-5/h12H,2-3H2,1H3,(H,8,11);9H,2-4H2,1H3,(H,6,7)
InChIKeyZLLNTDUPNIWEMQ-UHFFFAOYSA-N
XLogP-0.33
TPSA159.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.78
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride
CID 136509854
[[(4-chlorofuran-2-yl)methylamino]-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]methylidene]azanide
CID 163532374
N-(3-bromo-4-fluorophenyl)-4-(2-methoxyethylamino)-N'-methyl-1,2,5-oxadiazole-3-carboximidamide
CID 163537139
(3Z)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-N-hydroxy-1,2,5-oxadiazole-3-carboximidoyl chloride
CID 153434851
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 66615456
4-(chloromethyl)-N-(3-methoxypropyl)-1,2,5-oxadiazol-3-amine
CID 134268347
4-(3-aminosulfanylpropylamino)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 142416522
6-N-(2-methoxyethyl)-5-N-prop-2-enyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 29088836
[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 135095975
6-N-(2-methoxyethyl)-5-N-methyl-5-N-[(1-methylpiperidin-2-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 45216550
N'-hydroxy-4-(3-methylsulfinylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 142416532
4-N-(2-methoxyethyl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135072

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine?
The IUPAC name of N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine (CID 137462280) is N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine.
What is the SMILES notation for N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine?
The canonical SMILES for N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine is COCC/N=C1\CN(O)ON1.COCCNc1nonc1C(Cl)=NO.
What is the InChIKey of N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine?
The InChIKey is ZLLNTDUPNIWEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O3.C5H11N3O3/c1-13-3-2-8-6-4(5(7)9-12)10-14-11-6;1-10-3-2-6-5-4-8(9)11-7-5/h12H,2-3H2,1H3,(H,8,11);9H,2-4H2,1H3,(H,6,7).
What are the key properties of N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine?
N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine has a molecular weight of 381.78 g/mol, XLogP of -0.33, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine is sourced from PubChem (CID 137462280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).