4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

C11H10ClN5O4 — CID 5374202

IUPAC4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N/OCc1cc2c(cc1Cl)OCO2)c1nonc1N
InChIInChI=1S/C11H10ClN5O4/c12-6-2-8-7(18-4-19-8)1-5(6)3-20-16-10(13)9-11(14)17-21-15-9/h1-2H,3-4H2,(H2,13,16)(H2,14,17)
InChIKeyUKZSNQMKWWOQSJ-UHFFFAOYSA-N
MW311.69 g/mol
LogP0.87
Rot. Bonds4

About 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 5374202) has the molecular formula C11H10ClN5O4 and a molecular weight of 311.69 g/mol. Its IUPAC name is 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID5374202
Molecular FormulaC11H10ClN5O4
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC Name4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N/OCc1cc2c(cc1Cl)OCO2)c1nonc1N
InChIInChI=1S/C11H10ClN5O4/c12-6-2-8-7(18-4-19-8)1-5(6)3-20-16-10(13)9-11(14)17-21-15-9/h1-2H,3-4H2,(H2,13,16)(H2,14,17)
InChIKeyUKZSNQMKWWOQSJ-UHFFFAOYSA-N
XLogP0.87
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 5374202) is 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N/OCc1cc2c(cc1Cl)OCO2)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is UKZSNQMKWWOQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O4/c12-6-2-8-7(18-4-19-8)1-5(6)3-20-16-10(13)9-11(14)17-21-15-9/h1-2H,3-4H2,(H2,13,16)(H2,14,17).
What are the key properties of 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 311.69 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 5374202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).