4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol

C8H13NO3 — CID 5260256

IUPAC4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol
SMILESCC1NC=C(CO)C(CO)=C1O
InChIInChI=1S/C8H13NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,5,9-12H,3-4H2,1H3
InChIKeyJGPDPKBUPKVADS-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.34
Rot. Bonds2

About 4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol

4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol (PubChem CID 5260256) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol
PubChem CID5260256
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol
SMILESCC1NC=C(CO)C(CO)=C1O
InChIInChI=1S/C8H13NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,5,9-12H,3-4H2,1H3
InChIKeyJGPDPKBUPKVADS-UHFFFAOYSA-N
XLogP-0.34
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.34
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-methyl-1,2-dihydropyridin-3-ol?
The IUPAC name of 4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol (CID 5260256) is 4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol?
The canonical SMILES for 4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol is CC1NC=C(CO)C(CO)=C1O.
What is the InChIKey of 4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol?
The InChIKey is JGPDPKBUPKVADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,5,9-12H,3-4H2,1H3.
What are the key properties of 4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol?
4,5-bis(hydroxymethyl)-2-methyl-1,2-dihydropyridin-3-ol has a molecular weight of 171.20 g/mol, XLogP of -0.34, 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-methyl-1,2-dihydropyridin-3-ol is sourced from PubChem (CID 5260256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).