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

C15H15N5O6 — CID 137153596

IUPAC1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
SMILESNC(=NN=Cc1ccc(O)c(O)c1O)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C15H15N5O6/c16-15(19-17-5-7-1-3-9(21)13(25)11(7)23)20-18-6-8-2-4-10(22)14(26)12(8)24/h1-6,21-26H,(H3,16,19,20)
InChIKeyWSUDEXZAXZWPID-UHFFFAOYSA-N
MW361.31 g/mol
LogP0.19
Rot. Bonds4

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

1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine (PubChem CID 137153596) has the molecular formula C15H15N5O6 and a molecular weight of 361.31 g/mol. Its IUPAC name is 1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
PubChem CID137153596
Molecular FormulaC15H15N5O6
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Name1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
SMILESNC(=NN=Cc1ccc(O)c(O)c1O)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C15H15N5O6/c16-15(19-17-5-7-1-3-9(21)13(25)11(7)23)20-18-6-8-2-4-10(22)14(26)12(8)24/h1-6,21-26H,(H3,16,19,20)
InChIKeyWSUDEXZAXZWPID-UHFFFAOYSA-N
XLogP0.19
TPSA196.51 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 50.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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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Related Compounds

1,2-bis[(E)-(2,3-dihydroxyphenyl)methylideneamino]guanidine
CID 172918115
1-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(Z)-(2-hydroxyphenyl)methylideneamino]guanidine
CID 136795111
1,2-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]guanidine
CID 136632894
4-[[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]methyl]benzene-1,2,3-triol
CID 171138438
1,2-bis[(2-fluorophenyl)methylideneamino]guanidine
CID 5114964
1,2-bis[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 118931056
1,2-bis[(E)-(4-chloro-2-fluorophenyl)methylideneamino]guanidine;hydrochloride
CID 172935906
1,2-bis[(E)-(2-amino-4-chlorophenyl)methylideneamino]guanidine
CID 86279330
1,2-bis[(2,4-dichlorophenyl)methylideneamino]guanidine;hydrochloride
CID 140813801
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 172961336
1,2-bis[(2-bromophenyl)methylideneamino]guanidine;hydrochloride
CID 140813721
1,2-bis[(2-amino-4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 131746622

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine (CID 137153596) is 1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine is NC(=NN=Cc1ccc(O)c(O)c1O)NN=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine?
The InChIKey is WSUDEXZAXZWPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O6/c16-15(19-17-5-7-1-3-9(21)13(25)11(7)23)20-18-6-8-2-4-10(22)14(26)12(8)24/h1-6,21-26H,(H3,16,19,20).
What are the key properties of 1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine?
1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine has a molecular weight of 361.31 g/mol, XLogP of 0.19, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 137153596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).