[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea

C8H8BrN3O2 — CID 135506548

IUPAC[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C8H8BrN3O2/c9-6-1-2-7(13)5(3-6)4-11-12-8(10)14/h1-4,13H,(H3,10,12,14)/b11-4+
InChIKeyCIJGWMHMBHKRBR-NYYWCZLTSA-N
MW258.07 g/mol
LogP1.16
Rot. Bonds2

About [(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea

[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea (PubChem CID 135506548) has the molecular formula C8H8BrN3O2 and a molecular weight of 258.07 g/mol. Its IUPAC name is [(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
PubChem CID135506548
Molecular FormulaC8H8BrN3O2
Molecular Weight258.07 g/mol
Exact Mass256.98
IUPAC Name[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C8H8BrN3O2/c9-6-1-2-7(13)5(3-6)4-11-12-8(10)14/h1-4,13H,(H3,10,12,14)/b11-4+
InChIKeyCIJGWMHMBHKRBR-NYYWCZLTSA-N
XLogP1.16
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of [(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea (CID 135506548) is [(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea is NC(=O)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of [(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea?
The InChIKey is CIJGWMHMBHKRBR-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H8BrN3O2/c9-6-1-2-7(13)5(3-6)4-11-12-8(10)14/h1-4,13H,(H3,10,12,14)/b11-4+.
What are the key properties of [(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea?
[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea has a molecular weight of 258.07 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135506548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).