[(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea

C8H7BrFN3O2 — CID 168533938

IUPAC[(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(Br)c(O)cc1F
InChIInChI=1S/C8H7BrFN3O2/c9-5-1-4(3-12-13-8(11)15)6(10)2-7(5)14/h1-3,14H,(H3,11,13,15)
InChIKeyHUQITFNOKWTUTA-UHFFFAOYSA-N
MW276.06 g/mol
LogP1.30
Rot. Bonds2

About [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea

[(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea (PubChem CID 168533938) has the molecular formula C8H7BrFN3O2 and a molecular weight of 276.06 g/mol. Its IUPAC name is [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea
PubChem CID168533938
Molecular FormulaC8H7BrFN3O2
Molecular Weight276.06 g/mol
Exact Mass274.97
IUPAC Name[(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(Br)c(O)cc1F
InChIInChI=1S/C8H7BrFN3O2/c9-5-1-4(3-12-13-8(11)15)6(10)2-7(5)14/h1-3,14H,(H3,11,13,15)
InChIKeyHUQITFNOKWTUTA-UHFFFAOYSA-N
XLogP1.30
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea (CID 168533938) is [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea is NC(=O)NN=Cc1cc(Br)c(O)cc1F.
What is the InChIKey of [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is HUQITFNOKWTUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFN3O2/c9-5-1-4(3-12-13-8(11)15)6(10)2-7(5)14/h1-3,14H,(H3,11,13,15).
What are the key properties of [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea?
[(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 276.06 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 168533938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).