1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea

C8H9N3O5 — CID 135542486

IUPAC1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
SMILESO=C(NO)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C8H9N3O5/c12-5-2-1-4(6(13)7(5)14)3-9-10-8(15)11-16/h1-3,12-14,16H,(H2,10,11,15)/b9-3+
InChIKeyAYZJFDNKNPLDAO-YCRREMRBSA-N
MW227.18 g/mol
LogP-0.17
Rot. Bonds2

About 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea

1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea (PubChem CID 135542486) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
PubChem CID135542486
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
SMILESO=C(NO)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C8H9N3O5/c12-5-2-1-4(6(13)7(5)14)3-9-10-8(15)11-16/h1-3,12-14,16H,(H2,10,11,15)/b9-3+
InChIKeyAYZJFDNKNPLDAO-YCRREMRBSA-N
XLogP-0.17
TPSA134.41 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea (CID 135542486) is 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea is O=C(NO)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea?
The InChIKey is AYZJFDNKNPLDAO-YCRREMRBSA-N. The full InChI is InChI=1S/C8H9N3O5/c12-5-2-1-4(6(13)7(5)14)3-9-10-8(15)11-16/h1-3,12-14,16H,(H2,10,11,15)/b9-3+.
What are the key properties of 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea?
1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea has a molecular weight of 227.18 g/mol, XLogP of -0.17, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135542486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).