[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium

C8H11N4O2+ — CID 6334276

IUPAC[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium
SMILESCc1ncc(CO)c(CN=[N+]=N)c1O
InChIInChI=1S/C8H10N4O2/c1-5-8(14)7(3-11-12-9)6(4-13)2-10-5/h2,9,13H,3-4H2,1H3/p+1
InChIKeyYYDOHPRWMZOXRE-UHFFFAOYSA-O
MW195.20 g/mol
LogP0.64
Rot. Bonds3

About [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium

[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium (PubChem CID 6334276) has the molecular formula C8H11N4O2+ and a molecular weight of 195.20 g/mol. Its IUPAC name is [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium.

Molecular Properties

Compound Name[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium
PubChem CID6334276
Molecular FormulaC8H11N4O2+
Molecular Weight195.20 g/mol
Exact Mass195.09
IUPAC Name[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium
SMILESCc1ncc(CO)c(CN=[N+]=N)c1O
InChIInChI=1S/C8H10N4O2/c1-5-8(14)7(3-11-12-9)6(4-13)2-10-5/h2,9,13H,3-4H2,1H3/p+1
InChIKeyYYDOHPRWMZOXRE-UHFFFAOYSA-O
XLogP0.64
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium?
The IUPAC name of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium (CID 6334276) is [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium.
What is the SMILES notation for [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium?
The canonical SMILES for [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium is Cc1ncc(CO)c(CN=[N+]=N)c1O.
What is the InChIKey of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium?
The InChIKey is YYDOHPRWMZOXRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N4O2/c1-5-8(14)7(3-11-12-9)6(4-13)2-10-5/h2,9,13H,3-4H2,1H3/p+1.
What are the key properties of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium?
[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium has a molecular weight of 195.20 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylimino-iminoazanium is sourced from PubChem (CID 6334276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).