(~2~H_4_)Pyridine-2-carboxylic acid

C6H5NO2 — CID 71308975

IUPAC3,4,5,6-tetradeuteriopyridine-2-carboxylic acid
SMILES[2H]C1=C(C(=NC(=C1[2H])C(=O)O)[2H])[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
MW127.13 g/mol
LogP0.80
Rot. Bonds1

About (~2~H_4_)Pyridine-2-carboxylic acid

(~2~H_4_)Pyridine-2-carboxylic acid (PubChem CID 71308975) has the molecular formula C6H5NO2 and a molecular weight of 127.13 g/mol. Its IUPAC name is 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid.

Molecular Properties

Compound Name(~2~H_4_)Pyridine-2-carboxylic acid
PubChem CID71308975
Molecular FormulaC6H5NO2
Molecular Weight127.13 g/mol
Exact Mass127.06
IUPAC Name3,4,5,6-tetradeuteriopyridine-2-carboxylic acid
SMILES[2H]C1=C(C(=NC(=C1[2H])C(=O)O)[2H])[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
XLogP0.80
TPSA50.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity114

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.13
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Quinolinic Acid
CID 1066
Picolinic acid
CID 1018
Fusaric Acid
CID 3442
2,6-Pyridinedicarboxylic acid
CID 10367
Chromium(III) picolinate
CID 151932
Pyrrole-2-Carboxylic Acid
CID 12473
2,5-Pyridinedicarboxylic acid
CID 7493
2,4-Pyridinedicarboxylic acid
CID 10365
6-Chloropicolinic acid
CID 20812
3-Hydroxypicolinic Acid
CID 13401
Isoquinoline-3-carboxylic acid
CID 124656
6-Methylpyridine-2-carboxylic acid
CID 70282

Frequently Asked Questions

What is the IUPAC name of (~2~H_4_)Pyridine-2-carboxylic acid?
The IUPAC name of (~2~H_4_)Pyridine-2-carboxylic acid (CID 71308975) is 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid.
What is the SMILES notation for (~2~H_4_)Pyridine-2-carboxylic acid?
The canonical SMILES for (~2~H_4_)Pyridine-2-carboxylic acid is [2H]C1=C(C(=NC(=C1[2H])C(=O)O)[2H])[2H].
What is the InChIKey of (~2~H_4_)Pyridine-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 (~2~H_4_)Pyridine-2-carboxylic acid?
(~2~H_4_)Pyridine-2-carboxylic acid has a molecular weight of 127.13 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (~2~H_4_)Pyridine-2-carboxylic acid is sourced from PubChem (CID 71308975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).