1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide

C7H9N5O — CID 135853793

IUPAC1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide
SMILESNC(N)=[N+]([O-])/N=C/c1cccnc1
InChIInChI=1S/C7H9N5O/c8-7(9)12(13)11-5-6-2-1-3-10-4-6/h1-5H,8-9H2/b11-5+
InChIKeyWGIYGYYEEADZQQ-VZUCSPMQSA-N
MW179.18 g/mol
LogP-0.80
Rot. Bonds2

About 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide

1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide (PubChem CID 135853793) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide.

Molecular Properties

Compound Name1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide
PubChem CID135853793
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide
SMILESNC(N)=[N+]([O-])/N=C/c1cccnc1
InChIInChI=1S/C7H9N5O/c8-7(9)12(13)11-5-6-2-1-3-10-4-6/h1-5H,8-9H2/b11-5+
InChIKeyWGIYGYYEEADZQQ-VZUCSPMQSA-N
XLogP-0.80
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide?
The IUPAC name of 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide (CID 135853793) is 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide.
What is the SMILES notation for 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide?
The canonical SMILES for 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide is NC(N)=[N+]([O-])/N=C/c1cccnc1.
What is the InChIKey of 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide?
The InChIKey is WGIYGYYEEADZQQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H9N5O/c8-7(9)12(13)11-5-6-2-1-3-10-4-6/h1-5H,8-9H2/b11-5+.
What are the key properties of 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide?
1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide has a molecular weight of 179.18 g/mol, XLogP of -0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-N-[(E)-pyridin-3-ylmethylideneamino]methanimine oxide is sourced from PubChem (CID 135853793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).