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

C11H11ClN5O4+ — CID 135500337

IUPAC4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide
SMILESNC(=NOCc1cc2c(cc1Cl)OCO2)c1no[nH+]c1N
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)/p+1
InChIKeyUKZSNQMKWWOQSJ-UHFFFAOYSA-O
MW312.69 g/mol
LogP0.29
Rot. Bonds4

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

4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide (PubChem CID 135500337) has the molecular formula C11H11ClN5O4+ and a molecular weight of 312.69 g/mol. Its IUPAC name is 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide
PubChem CID135500337
Molecular FormulaC11H11ClN5O4+
Molecular Weight312.69 g/mol
Exact Mass312.05
IUPAC Name4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide
SMILESNC(=NOCc1cc2c(cc1Cl)OCO2)c1no[nH+]c1N
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)/p+1
InChIKeyUKZSNQMKWWOQSJ-UHFFFAOYSA-O
XLogP0.29
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.69
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-imine
CID 6250280
4-Amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 9600760
CID 598165
CID 598165
N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
CID 598196
CID 5374202
CID 5374202
N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine
CID 4052791
(Z)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
CID 5374205

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide (CID 135500337) is 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide is NC(=NOCc1cc2c(cc1Cl)OCO2)c1no[nH+]c1N.
What is the InChIKey of 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide?
The InChIKey is UKZSNQMKWWOQSJ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide?
4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide has a molecular weight of 312.69 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxadiazol-5-ium-3-carboximidamide is sourced from PubChem (CID 135500337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).