1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid

C7H9NO4 — CID 90889198

IUPAC1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)CNC1
InChIInChI=1S/C7H9NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1,4,8H,2-3H2,(H,9,10)(H,11,12)
InChIKeyKJCSOQQWRBRDRA-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.70
Rot. Bonds2

About 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid

1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid (PubChem CID 90889198) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid
PubChem CID90889198
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)CNC1
InChIInChI=1S/C7H9NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1,4,8H,2-3H2,(H,9,10)(H,11,12)
InChIKeyKJCSOQQWRBRDRA-UHFFFAOYSA-N
XLogP-0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid (CID 90889198) is 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid is O=C(O)C1=CC(C(=O)O)CNC1.
What is the InChIKey of 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid?
The InChIKey is KJCSOQQWRBRDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1,4,8H,2-3H2,(H,9,10)(H,11,12).
What are the key properties of 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid?
1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid has a molecular weight of 171.15 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 90889198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).