[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea

C8H8N4O3 — CID 155903854

IUPAC[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
SMILESNC(=O)N/[15N]=[13CH]/c1ccccc1[15N+](=O)[O-]
InChIInChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+/i5+1,10+1,12+1
InChIKeyOEOKLBSECDAYSM-AOILIYQHSA-N
MW211.16 g/mol
LogP0.60
Rot. Bonds3

About [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea

[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea (PubChem CID 155903854) has the molecular formula C8H8N4O3 and a molecular weight of 211.16 g/mol. Its IUPAC name is [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
PubChem CID155903854
Molecular FormulaC8H8N4O3
Molecular Weight211.16 g/mol
Exact Mass211.06
IUPAC Name[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
SMILESNC(=O)N/[15N]=[13CH]/c1ccccc1[15N+](=O)[O-]
InChIInChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+/i5+1,10+1,12+1
InChIKeyOEOKLBSECDAYSM-AOILIYQHSA-N
XLogP0.60
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(2-iodo-3-nitrophenyl)methylideneamino]urea
CID 168533662
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
(1R,6R)-N-[(2-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 129431796
N-[(2-nitrophenyl)methylideneamino]-4-sulfamoylbenzamide
CID 6737093
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
N-[(2-nitrophenyl)methylideneamino]formamide
CID 2795189
N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935
3-iodo-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332346

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea?
The IUPAC name of [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea (CID 155903854) is [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea.
What is the SMILES notation for [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea?
The canonical SMILES for [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea is NC(=O)N/[15N]=[13CH]/c1ccccc1[15N+](=O)[O-].
What is the InChIKey of [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea?
The InChIKey is OEOKLBSECDAYSM-AOILIYQHSA-N. The full InChI is InChI=1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+/i5+1,10+1,12+1.
What are the key properties of [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea?
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea has a molecular weight of 211.16 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea is sourced from PubChem (CID 155903854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).