4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C11H10N6O3 — CID 6850962

IUPAC4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(=N/N=C\c1ccc2c(c1)OCO2)c1nonc1N
InChIInChI=1S/C11H10N6O3/c12-10(9-11(13)17-20-16-9)15-14-4-6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H2,12,15)(H2,13,17)/b14-4-
InChIKeyYSAZIPKYNXBRRQ-CPSFFCFKSA-N
MW274.24 g/mol
LogP0.12
Rot. Bonds3

About 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 6850962) has the molecular formula C11H10N6O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID6850962
Molecular FormulaC11H10N6O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(=N/N=C\c1ccc2c(c1)OCO2)c1nonc1N
InChIInChI=1S/C11H10N6O3/c12-10(9-11(13)17-20-16-9)15-14-4-6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H2,12,15)(H2,13,17)/b14-4-
InChIKeyYSAZIPKYNXBRRQ-CPSFFCFKSA-N
XLogP0.12
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 11836695
4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135601214
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
4-amino-N'-[(4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 2841390
4-amino-N'-[(4-fluorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 4068250
4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 46500092
4-amino-N'-[(4-ethylphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 43834602
4-amino-N'-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 6036961
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136859038
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide
CID 18531172
4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3379903
[4-[(Z)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6851471

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 6850962) is 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide is NC(=N/N=C\c1ccc2c(c1)OCO2)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YSAZIPKYNXBRRQ-CPSFFCFKSA-N. The full InChI is InChI=1S/C11H10N6O3/c12-10(9-11(13)17-20-16-9)15-14-4-6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H2,12,15)(H2,13,17)/b14-4-.
What are the key properties of 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 274.24 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 6850962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).