6-methyl-4H-pyridine-1,3-dicarboxylic acid

C8H9NO4 — CID 150745549

IUPAC6-methyl-4H-pyridine-1,3-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)=CN1C(=O)O
InChIInChI=1S/C8H9NO4/c1-5-2-3-6(7(10)11)4-9(5)8(12)13/h2,4H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyJUTOMJGZKIVZKV-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.24
Rot. Bonds1

About 6-methyl-4H-pyridine-1,3-dicarboxylic acid

6-methyl-4H-pyridine-1,3-dicarboxylic acid (PubChem CID 150745549) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 6-methyl-4H-pyridine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-methyl-4H-pyridine-1,3-dicarboxylic acid
PubChem CID150745549
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name6-methyl-4H-pyridine-1,3-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)=CN1C(=O)O
InChIInChI=1S/C8H9NO4/c1-5-2-3-6(7(10)11)4-9(5)8(12)13/h2,4H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyJUTOMJGZKIVZKV-UHFFFAOYSA-N
XLogP1.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4H-pyridine-1,3-dicarboxylic acid?
The IUPAC name of 6-methyl-4H-pyridine-1,3-dicarboxylic acid (CID 150745549) is 6-methyl-4H-pyridine-1,3-dicarboxylic acid.
What is the SMILES notation for 6-methyl-4H-pyridine-1,3-dicarboxylic acid?
The canonical SMILES for 6-methyl-4H-pyridine-1,3-dicarboxylic acid is CC1=CCC(C(=O)O)=CN1C(=O)O.
What is the InChIKey of 6-methyl-4H-pyridine-1,3-dicarboxylic acid?
The InChIKey is JUTOMJGZKIVZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5-2-3-6(7(10)11)4-9(5)8(12)13/h2,4H,3H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 6-methyl-4H-pyridine-1,3-dicarboxylic acid?
6-methyl-4H-pyridine-1,3-dicarboxylic acid has a molecular weight of 183.16 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4H-pyridine-1,3-dicarboxylic acid is sourced from PubChem (CID 150745549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).