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

C15H14N6O3 — CID 118717890

IUPAC2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cccc(OCc2ccc3no[n+]([O-])c3c2)c1
InChIInChI=1S/C15H14N6O3/c16-15(17)19-18-8-10-2-1-3-12(6-10)23-9-11-4-5-13-14(7-11)21(22)24-20-13/h1-8H,9H2,(H4,16,17,19)/b18-8+
InChIKeyVSCVTFYMYLQURL-QGMBQPNBSA-N
MW326.32 g/mol
LogP0.65
Rot. Bonds5

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

2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine (PubChem CID 118717890) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine
PubChem CID118717890
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cccc(OCc2ccc3no[n+]([O-])c3c2)c1
InChIInChI=1S/C15H14N6O3/c16-15(17)19-18-8-10-2-1-3-12(6-10)23-9-11-4-5-13-14(7-11)21(22)24-20-13/h1-8H,9H2,(H4,16,17,19)/b18-8+
InChIKeyVSCVTFYMYLQURL-QGMBQPNBSA-N
XLogP0.65
TPSA138.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.65
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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Related Compounds

5-(Benzyloxy)Benzo[C][1,2,5]Oxadiazole 1-Oxide
CID 71450214
5-[(4-Methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71452042
5-[(4-Fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71455577
5-[(3-Nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71461007
5-[(E)-2-(4-methoxyphenyl)ethenyl]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 44423912
4-(Benzofuroxan-5-ylmethyloxy)benzaldehydesemicarbazone
CID 44560381
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 53319164
5-Phenethoxybenzo[C][1,2,5]Oxadiazole 1-Oxide
CID 71457373
6-((4-((2-Carbamothioylhydrazono)methyl)phenoxy)methyl)benzo[c][1,2,5]oxadiazole 1-oxide
CID 44560432
4-(Benzofuroxan-5-ylmethyloxy)benzaldehydeamidinohydrazone
CID 44560527
1-[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 118717854
3-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717877

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine (CID 118717890) is 2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine is NC(N)=N/N=C/c1cccc(OCc2ccc3no[n+]([O-])c3c2)c1.
What is the InChIKey of 2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine?
The InChIKey is VSCVTFYMYLQURL-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H14N6O3/c16-15(17)19-18-8-10-2-1-3-12(6-10)23-9-11-4-5-13-14(7-11)21(22)24-20-13/h1-8H,9H2,(H4,16,17,19)/b18-8+.
What are the key properties of 2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine?
2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine has a molecular weight of 326.32 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 118717890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).