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

C15H15N5O4 — CID 136932707

IUPAC1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine
SMILESN/C(=N\N=C\c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H15N5O4/c16-15(19-17-7-9-1-3-11(21)13(23)5-9)20-18-8-10-2-4-12(22)14(24)6-10/h1-8,21-24H,(H3,16,19,20)/b17-7+,18-8+
InChIKeyXEKBIVPRUBYMRQ-ZEELXFFVSA-N
MW329.32 g/mol
LogP0.78
Rot. Bonds4

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

1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine (PubChem CID 136932707) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine
PubChem CID136932707
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine
SMILESN/C(=N\N=C\c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C15H15N5O4/c16-15(19-17-7-9-1-3-11(21)13(23)5-9)20-18-8-10-2-4-12(22)14(24)6-10/h1-8,21-24H,(H3,16,19,20)/b17-7+,18-8+
InChIKeyXEKBIVPRUBYMRQ-ZEELXFFVSA-N
XLogP0.78
TPSA156.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.32
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine (CID 136932707) is 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine is N/C(=N\N=C\c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine?
The InChIKey is XEKBIVPRUBYMRQ-ZEELXFFVSA-N. The full InChI is InChI=1S/C15H15N5O4/c16-15(19-17-7-9-1-3-11(21)13(23)5-9)20-18-8-10-2-4-12(22)14(24)6-10/h1-8,21-24H,(H3,16,19,20)/b17-7+,18-8+.
What are the key properties of 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine?
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine has a molecular weight of 329.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 136932707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).