2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine

C16H16N6O3 — CID 118717929

IUPAC2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1ccccc1OCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C16H16N6O3/c1-10(19-20-16(17)18)12-4-2-3-5-15(12)24-9-11-6-7-13-14(8-11)22(23)25-21-13/h2-8H,9H2,1H3,(H4,17,18,20)/b19-10-
InChIKeyDZYHZDVFFNGDGA-GRSHGNNSSA-N
MW340.34 g/mol
LogP1.04
Rot. Bonds5

About 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine

2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine (PubChem CID 118717929) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine
PubChem CID118717929
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1ccccc1OCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C16H16N6O3/c1-10(19-20-16(17)18)12-4-2-3-5-15(12)24-9-11-6-7-13-14(8-11)22(23)25-21-13/h2-8H,9H2,1H3,(H4,17,18,20)/b19-10-
InChIKeyDZYHZDVFFNGDGA-GRSHGNNSSA-N
XLogP1.04
TPSA138.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine?
The IUPAC name of 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine (CID 118717929) is 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine is C/C(=N/N=C(N)N)c1ccccc1OCc1ccc2no[n+]([O-])c2c1.
What is the InChIKey of 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine?
The InChIKey is DZYHZDVFFNGDGA-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-10(19-20-16(17)18)12-4-2-3-5-15(12)24-9-11-6-7-13-14(8-11)22(23)25-21-13/h2-8H,9H2,1H3,(H4,17,18,20)/b19-10-.
What are the key properties of 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine?
2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine has a molecular weight of 340.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethylideneamino]guanidine is sourced from PubChem (CID 118717929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).