2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid

C11H13NO6 — CID 175980080

IUPAC2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid
SMILESCC(O)(C(=O)O)C(O)Cc1ncccc1C(=O)O
InChIInChI=1S/C11H13NO6/c1-11(18,10(16)17)8(13)5-7-6(9(14)15)3-2-4-12-7/h2-4,8,13,18H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyCEAIRAXTCSISMH-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.48
Rot. Bonds5

About 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid

2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid (PubChem CID 175980080) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid
PubChem CID175980080
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid
SMILESCC(O)(C(=O)O)C(O)Cc1ncccc1C(=O)O
InChIInChI=1S/C11H13NO6/c1-11(18,10(16)17)8(13)5-7-6(9(14)15)3-2-4-12-7/h2-4,8,13,18H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyCEAIRAXTCSISMH-UHFFFAOYSA-N
XLogP-0.48
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid
CID 163000699
2,3-dihydroxy-2-methyl-4-phenylbutanoic acid
CID 77254762
2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123
1-[2-[(2S)-2-hydroxypropyl]-3-pyridinyl]ethanone
CID 166906639
2-(aminooxymethyl)pyridine-3-carboxylic acid
CID 127018679
1-(3-bromo-2-pyridinyl)-3-methylbutane-2,3-diol
CID 130575838
2-[2-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]pyridine-3-carboxylic acid
CID 152590073
2-tert-butylpyridine-3-carboxylic acid
CID 20815660
2-(2-acetyloxyethyl)pyridine-3-carboxylic acid
CID 166055626
2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-3-carboxylic acid
CID 129319079
2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
CID 165344033

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid (CID 175980080) is 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid is CC(O)(C(=O)O)C(O)Cc1ncccc1C(=O)O.
What is the InChIKey of 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid?
The InChIKey is CEAIRAXTCSISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-11(18,10(16)17)8(13)5-7-6(9(14)15)3-2-4-12-7/h2-4,8,13,18H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid?
2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxy-2,3-dihydroxybutyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 175980080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).