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3,4,5,6-tetradeuteriopyridine-2-carboxylic acid

C6H5NO2 — CID 71308975

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3,4,5,6-tetradeuteriopyridine-2-carboxylic acid
SMILES[2H]c1nc(C(=O)O)c([2H])c([2H])c1[2H]
InChIInChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/i1D,2D,3D,4D
InChIKeySIOXPEMLGUPBBT-RHQRLBAQSA-N
MW127.14 g/mol
LogP0.78
Rot. Bonds1

About 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid

3,4,5,6-tetradeuteriopyridine-2-carboxylic acid (PubChem CID 71308975) has the molecular formula C6H5NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetradeuteriopyridine-2-carboxylic acid
PubChem CID71308975
Molecular FormulaC6H5NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3,4,5,6-tetradeuteriopyridine-2-carboxylic acid
SMILES[2H]c1nc(C(=O)O)c([2H])c([2H])c1[2H]
InChIInChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/i1D,2D,3D,4D
InChIKeySIOXPEMLGUPBBT-RHQRLBAQSA-N
XLogP0.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid?
The IUPAC name of 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid (CID 71308975) is 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid.
What is the SMILES notation for 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid?
The canonical SMILES for 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid is [2H]c1nc(C(=O)O)c([2H])c([2H])c1[2H].
What is the InChIKey of 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid?
The InChIKey is SIOXPEMLGUPBBT-RHQRLBAQSA-N. The full InChI is InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/i1D,2D,3D,4D.
What are the key properties of 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid?
3,4,5,6-tetradeuteriopyridine-2-carboxylic acid has a molecular weight of 127.14 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid is sourced from PubChem (CID 71308975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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