4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol

C9H15NO3 — CID 126621146

IUPAC4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol
SMILESCC1(C)NC=C(CO)C(CO)=C1O
InChIInChI=1S/C9H15NO3/c1-9(2)8(13)7(5-12)6(4-11)3-10-9/h3,10-13H,4-5H2,1-2H3
InChIKeyAGKUFNMBJRCULQ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.05
Rot. Bonds2

About 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol

4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol (PubChem CID 126621146) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol
PubChem CID126621146
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol
SMILESCC1(C)NC=C(CO)C(CO)=C1O
InChIInChI=1S/C9H15NO3/c1-9(2)8(13)7(5-12)6(4-11)3-10-9/h3,10-13H,4-5H2,1-2H3
InChIKeyAGKUFNMBJRCULQ-UHFFFAOYSA-N
XLogP0.05
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol?
The IUPAC name of 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol (CID 126621146) is 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol?
The canonical SMILES for 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol is CC1(C)NC=C(CO)C(CO)=C1O.
What is the InChIKey of 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol?
The InChIKey is AGKUFNMBJRCULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2)8(13)7(5-12)6(4-11)3-10-9/h3,10-13H,4-5H2,1-2H3.
What are the key properties of 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol?
4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol has a molecular weight of 185.22 g/mol, XLogP of 0.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-2,2-dimethyl-1H-pyridin-3-ol is sourced from PubChem (CID 126621146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).