3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid

C10H13NO4 — CID 138673836

IUPAC3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid
SMILESCC1=C(C(=O)O)NC(C(=O)O)=CC1(C)C
InChIInChI=1S/C10H13NO4/c1-5-7(9(14)15)11-6(8(12)13)4-10(5,2)3/h4,11H,1-3H3,(H,12,13)(H,14,15)
InChIKeyRVEOSGQPNRBFHX-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.94
Rot. Bonds2

About 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid

3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 138673836) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid
PubChem CID138673836
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid
SMILESCC1=C(C(=O)O)NC(C(=O)O)=CC1(C)C
InChIInChI=1S/C10H13NO4/c1-5-7(9(14)15)11-6(8(12)13)4-10(5,2)3/h4,11H,1-3H3,(H,12,13)(H,14,15)
InChIKeyRVEOSGQPNRBFHX-UHFFFAOYSA-N
XLogP0.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid (CID 138673836) is 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid is CC1=C(C(=O)O)NC(C(=O)O)=CC1(C)C.
What is the InChIKey of 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is RVEOSGQPNRBFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5-7(9(14)15)11-6(8(12)13)4-10(5,2)3/h4,11H,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid?
3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 138673836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).