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

C8H13N2O2+ — CID 25245492

IUPAC[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium
SMILESCc1ncc(CO)c(C[NH3+])c1O
InChIInChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1
InChIKeyNHZMQXZHNVQTQA-UHFFFAOYSA-O
MW169.20 g/mol
LogP-0.67
Rot. Bonds2

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

[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium (PubChem CID 25245492) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium.

Molecular Properties

Compound Name[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium
PubChem CID25245492
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium
SMILESCc1ncc(CO)c(C[NH3+])c1O
InChIInChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1
InChIKeyNHZMQXZHNVQTQA-UHFFFAOYSA-O
XLogP-0.67
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium?
The IUPAC name of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium (CID 25245492) is [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium.
What is the SMILES notation for [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium?
The canonical SMILES for [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium is Cc1ncc(CO)c(C[NH3+])c1O.
What is the InChIKey of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium?
The InChIKey is NHZMQXZHNVQTQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1.
What are the key properties of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium?
[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium has a molecular weight of 169.20 g/mol, XLogP of -0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylazanium is sourced from PubChem (CID 25245492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).