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

C8H10N4O4 — CID 135542897

IUPAC1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
SMILESN/C(=N/N=C/c1ccc(O)c(O)c1O)NO
InChIInChI=1S/C8H10N4O4/c9-8(12-16)11-10-3-4-1-2-5(13)7(15)6(4)14/h1-3,13-16H,(H3,9,11,12)/b10-3+
InChIKeyNXOZRLZDHJUNEK-XCVCLJGOSA-N
MW226.19 g/mol
LogP-0.57
Rot. Bonds2

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

1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine (PubChem CID 135542897) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is 1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
PubChem CID135542897
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
SMILESN/C(=N/N=C/c1ccc(O)c(O)c1O)NO
InChIInChI=1S/C8H10N4O4/c9-8(12-16)11-10-3-4-1-2-5(13)7(15)6(4)14/h1-3,13-16H,(H3,9,11,12)/b10-3+
InChIKeyNXOZRLZDHJUNEK-XCVCLJGOSA-N
XLogP-0.57
TPSA143.69 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.57
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine (CID 135542897) is 1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine is N/C(=N/N=C/c1ccc(O)c(O)c1O)NO.
What is the InChIKey of 1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine?
The InChIKey is NXOZRLZDHJUNEK-XCVCLJGOSA-N. The full InChI is InChI=1S/C8H10N4O4/c9-8(12-16)11-10-3-4-1-2-5(13)7(15)6(4)14/h1-3,13-16H,(H3,9,11,12)/b10-3+.
What are the key properties of 1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine?
1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine has a molecular weight of 226.19 g/mol, XLogP of -0.57, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 135542897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).