1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid

C9H8F3NO6 — CID 118951382

IUPAC1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=C(C(=O)O)CNC=C1
InChIInChI=1S/C7H7NO4.C2HF3O2/c9-6(10)4-1-2-8-3-5(4)7(11)12;3-2(4,5)1(6)7/h1-2,8H,3H2,(H,9,10)(H,11,12);(H,6,7)
InChIKeyARJHUGULSQPLSY-UHFFFAOYSA-N
MW283.16 g/mol
LogP0.20
Rot. Bonds2

About 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid

1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118951382) has the molecular formula C9H8F3NO6 and a molecular weight of 283.16 g/mol. Its IUPAC name is 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118951382
Molecular FormulaC9H8F3NO6
Molecular Weight283.16 g/mol
Exact Mass283.03
IUPAC Name1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=C(C(=O)O)CNC=C1
InChIInChI=1S/C7H7NO4.C2HF3O2/c9-6(10)4-1-2-8-3-5(4)7(11)12;3-2(4,5)1(6)7/h1-2,8H,3H2,(H,9,10)(H,11,12);(H,6,7)
InChIKeyARJHUGULSQPLSY-UHFFFAOYSA-N
XLogP0.20
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 118951382) is 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=C(C(=O)O)CNC=C1.
What is the InChIKey of 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ARJHUGULSQPLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C2HF3O2/c9-6(10)4-1-2-8-3-5(4)7(11)12;3-2(4,5)1(6)7/h1-2,8H,3H2,(H,9,10)(H,11,12);(H,6,7).
What are the key properties of 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid?
1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 283.16 g/mol, XLogP of 0.20, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118951382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).