2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine

C8H9N5O4 — CID 135512423

IUPAC2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine
SMILESN/C(=N\N=C\c1ccc(O)cc1O)N[N+](=O)[O-]
InChIInChI=1S/C8H9N5O4/c9-8(12-13(16)17)11-10-4-5-1-2-6(14)3-7(5)15/h1-4,14-15H,(H3,9,11,12)/b10-4+
InChIKeyIQYZIYHCIUEVMZ-ONNFQVAWSA-N
MW239.19 g/mol
LogP-0.47
Rot. Bonds3

About 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine

2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine (PubChem CID 135512423) has the molecular formula C8H9N5O4 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine.

Molecular Properties

Compound Name2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine
PubChem CID135512423
Molecular FormulaC8H9N5O4
Molecular Weight239.19 g/mol
Exact Mass239.07
IUPAC Name2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine
SMILESN/C(=N\N=C\c1ccc(O)cc1O)N[N+](=O)[O-]
InChIInChI=1S/C8H9N5O4/c9-8(12-13(16)17)11-10-4-5-1-2-6(14)3-7(5)15/h1-4,14-15H,(H3,9,11,12)/b10-4+
InChIKeyIQYZIYHCIUEVMZ-ONNFQVAWSA-N
XLogP-0.47
TPSA146.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine?
The IUPAC name of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine (CID 135512423) is 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine.
What is the SMILES notation for 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine?
The canonical SMILES for 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine is N/C(=N\N=C\c1ccc(O)cc1O)N[N+](=O)[O-].
What is the InChIKey of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine?
The InChIKey is IQYZIYHCIUEVMZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9N5O4/c9-8(12-13(16)17)11-10-4-5-1-2-6(14)3-7(5)15/h1-4,14-15H,(H3,9,11,12)/b10-4+.
What are the key properties of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine?
2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine has a molecular weight of 239.19 g/mol, XLogP of -0.47, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-nitroguanidine is sourced from PubChem (CID 135512423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).