[(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea

C8H8BrN3O3 — CID 4265274

IUPAC[(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C8H8BrN3O3/c9-5-1-4(2-6(13)7(5)14)3-11-12-8(10)15/h1-3,13-14H,(H3,10,12,15)
InChIKeyROTOVNHRROIDER-UHFFFAOYSA-N
MW274.07 g/mol
LogP0.86
Rot. Bonds2

About [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea

[(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea (PubChem CID 4265274) has the molecular formula C8H8BrN3O3 and a molecular weight of 274.07 g/mol. Its IUPAC name is [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea
PubChem CID4265274
Molecular FormulaC8H8BrN3O3
Molecular Weight274.07 g/mol
Exact Mass272.97
IUPAC Name[(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C8H8BrN3O3/c9-5-1-4(2-6(13)7(5)14)3-11-12-8(10)15/h1-3,13-14H,(H3,10,12,15)
InChIKeyROTOVNHRROIDER-UHFFFAOYSA-N
XLogP0.86
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
CID 162671815
[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
CID 162675935
[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]urea
CID 6907335
3,4-Dihydroxybenzaldehyde semicarbazone
CID 3608193
[(5-Bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]urea
CID 168533668
[(5-Bromo-2-fluoro-4-hydroxyphenyl)methylideneamino]urea
CID 168533938
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135675809
[(3-Bromo-4-hydroxyphenyl)methylideneamino]urea
CID 2690845
[(5-Bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 136132816
[(3,5-Dibromo-4-hydroxyphenyl)methylideneamino]urea
CID 136277271

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea?
The IUPAC name of [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea (CID 4265274) is [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea?
The canonical SMILES for [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea is NC(=O)NN=Cc1cc(O)c(O)c(Br)c1.
What is the InChIKey of [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea?
The InChIKey is ROTOVNHRROIDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O3/c9-5-1-4(2-6(13)7(5)14)3-11-12-8(10)15/h1-3,13-14H,(H3,10,12,15).
What are the key properties of [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea?
[(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea has a molecular weight of 274.07 g/mol, XLogP of 0.86, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-4,5-dihydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 4265274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).