2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid

C6H5NO2 — CID 76974721

IUPAC2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid
SMILES[2H][13c]1[15n]ccc[13c]1[13C](=O)O
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i4+1D,5+1,6+1,7+1
InChIKeyPVNIIMVLHYAWGP-JULLIWLPSA-N
MW128.09 g/mol
LogP0.78
Rot. Bonds1

About 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid

2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid (PubChem CID 76974721) has the molecular formula C6H5NO2 and a molecular weight of 128.09 g/mol. Its IUPAC name is 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid
PubChem CID76974721
Molecular FormulaC6H5NO2
Molecular Weight128.09 g/mol
Exact Mass128.05
IUPAC Name2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid
SMILES[2H][13c]1[15n]ccc[13c]1[13C](=O)O
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i4+1D,5+1,6+1,7+1
InChIKeyPVNIIMVLHYAWGP-JULLIWLPSA-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 ≤ 500128.09
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
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CID 175876657
silver;bis(pyridine-3-carboxylic acid);perchlorate
CID 139075999
iodoethane;pyridine-3-carboxylic acid
CID 158495952
tris(nitric acid);pyridine-3-carboxylic acid
CID 71410042
2-aminoacetic acid;bis(pyridine-3-carboxylic acid)
CID 146402763
4-carbamoylbenzoic acid;pyridine-3-carboxamide
CID 70159642
3-pyridin-3-ylbenzoic acid
CID 2795575
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
neodymium(3+);pyridine-3-carboxylate
CID 23619365

Frequently Asked Questions

What is the IUPAC name of 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid?
The IUPAC name of 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid (CID 76974721) is 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid?
The canonical SMILES for 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid is [2H][13c]1[15n]ccc[13c]1[13C](=O)O.
What is the InChIKey of 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid?
The InChIKey is PVNIIMVLHYAWGP-JULLIWLPSA-N. The full InChI is InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i4+1D,5+1,6+1,7+1.
What are the key properties of 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid?
2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid has a molecular weight of 128.09 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 2-deuterio(2,3-13C2,115N)pyridine-3-carboxylic acid is sourced from PubChem (CID 76974721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).