[[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate

C11H10N5O5+ — CID 135478622

IUPAC[[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
SMILESNC(=NOC(=O)c1ccc2c(c1)OCO2)c1no[nH+]c1N
InChIInChI=1S/C11H9N5O5/c12-9(8-10(13)16-21-14-8)15-20-11(17)5-1-2-6-7(3-5)19-4-18-6/h1-3H,4H2,(H2,12,15)(H2,13,16)/p+1
InChIKeyMCRIOQHUONJNBV-UHFFFAOYSA-O
MW292.23 g/mol
LogP-0.72
Rot. Bonds3

About [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate

[[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate (PubChem CID 135478622) has the molecular formula C11H10N5O5+ and a molecular weight of 292.23 g/mol. Its IUPAC name is [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
PubChem CID135478622
Molecular FormulaC11H10N5O5+
Molecular Weight292.23 g/mol
Exact Mass292.07
IUPAC Name[[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
SMILESNC(=NOC(=O)c1ccc2c(c1)OCO2)c1no[nH+]c1N
InChIInChI=1S/C11H9N5O5/c12-9(8-10(13)16-21-14-8)15-20-11(17)5-1-2-6-7(3-5)19-4-18-6/h1-3H,4H2,(H2,12,15)(H2,13,16)/p+1
InChIKeyMCRIOQHUONJNBV-UHFFFAOYSA-O
XLogP-0.72
TPSA149.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 5-0.72
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
CID 2977043
[(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate
CID 172906745
N-[amino(pyridin-4-yl)methylidene]-1,3-benzodioxole-5-carboxamide
CID 143910152
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate
CID 18695258
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 18085406
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
N'-hydrazinyl-1,3-benzodioxole-5-carboximidamide
CID 144611509
CID 59303845
CID 59303845
pyridin-2-yl 1,3-benzodioxole-5-carboxylate
CID 35207859
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate (CID 135478622) is [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate is NC(=NOC(=O)c1ccc2c(c1)OCO2)c1no[nH+]c1N.
What is the InChIKey of [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate?
The InChIKey is MCRIOQHUONJNBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H9N5O5/c12-9(8-10(13)16-21-14-8)15-20-11(17)5-1-2-6-7(3-5)19-4-18-6/h1-3H,4H2,(H2,12,15)(H2,13,16)/p+1.
What are the key properties of [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate?
[[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate has a molecular weight of 292.23 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 135478622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).