[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea

C15H13N5O4 — CID 44560381

IUPAC[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C15H13N5O4/c16-15(21)18-17-8-10-1-4-12(5-2-10)23-9-11-3-6-13-14(7-11)20(22)24-19-13/h1-8H,9H2,(H3,16,18,21)/b17-8+
InChIKeySFKDNGIGLSRIIU-CAOOACKPSA-N
MW327.30 g/mol
LogP1.04
Rot. Bonds5

About [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea

[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea (PubChem CID 44560381) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea
PubChem CID44560381
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Name[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIInChI=1S/C15H13N5O4/c16-15(21)18-17-8-10-1-4-12(5-2-10)23-9-11-3-6-13-14(7-11)20(22)24-19-13/h1-8H,9H2,(H3,16,18,21)/b17-8+
InChIKeySFKDNGIGLSRIIU-CAOOACKPSA-N
XLogP1.04
TPSA129.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
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': '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 [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea (CID 44560381) is [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea is NC(=O)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1.
What is the InChIKey of [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea?
The InChIKey is SFKDNGIGLSRIIU-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13N5O4/c16-15(21)18-17-8-10-1-4-12(5-2-10)23-9-11-3-6-13-14(7-11)20(22)24-19-13/h1-8H,9H2,(H3,16,18,21)/b17-8+.
What are the key properties of [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea?
[(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 327.30 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 [(E)-[4-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 44560381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).