4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate

C8H8NO4- — CID 54718174

IUPAC4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate
SMILESCc1ncc(CO)c(C(=O)O)c1[O-]
InChIInChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1
InChIKeyHXACOUQIXZGNBF-UHFFFAOYSA-M
MW182.15 g/mol
LogP-0.35
Rot. Bonds2

About 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate

4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate (PubChem CID 54718174) has the molecular formula C8H8NO4- and a molecular weight of 182.15 g/mol. Its IUPAC name is 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate.

Molecular Properties

Compound Name4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate
PubChem CID54718174
Molecular FormulaC8H8NO4-
Molecular Weight182.15 g/mol
Exact Mass182.05
IUPAC Name4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate
SMILESCc1ncc(CO)c(C(=O)O)c1[O-]
InChIInChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1
InChIKeyHXACOUQIXZGNBF-UHFFFAOYSA-M
XLogP-0.35
TPSA93.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate?
The IUPAC name of 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate (CID 54718174) is 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate.
What is the SMILES notation for 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate?
The canonical SMILES for 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate is Cc1ncc(CO)c(C(=O)O)c1[O-].
What is the InChIKey of 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate?
The InChIKey is HXACOUQIXZGNBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1.
What are the key properties of 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate?
4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate has a molecular weight of 182.15 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-5-(hydroxymethyl)-2-methylpyridin-3-olate is sourced from PubChem (CID 54718174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).