2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid

C17H17NO7 — CID 66808540

IUPAC2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)C(=O)O.O=C(O)c1cccnc1Cc1ccccc1
InChIInChI=1S/C13H11NO2.C4H6O5/c15-13(16)11-7-4-8-14-12(11)9-10-5-2-1-3-6-10;5-2(4(8)9)1-3(6)7/h1-8H,9H2,(H,15,16);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyLTMFNOPHETWDRM-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.28
Rot. Bonds6

About 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid

2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid (PubChem CID 66808540) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid
PubChem CID66808540
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)C(=O)O.O=C(O)c1cccnc1Cc1ccccc1
InChIInChI=1S/C13H11NO2.C4H6O5/c15-13(16)11-7-4-8-14-12(11)9-10-5-2-1-3-6-10;5-2(4(8)9)1-3(6)7/h1-8H,9H2,(H,15,16);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyLTMFNOPHETWDRM-UHFFFAOYSA-N
XLogP1.28
TPSA145.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylpyridine-3-carboxamide;dihydrochloride
CID 141007334
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CID 67521270
2-[[3-[3-(2-amino-2-carboxyethyl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 11509081
2-[(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)methyl]pyridine-3-carboxylic acid
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2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-(2-anilino-2-oxoethyl)pyridine-3-carboxylic acid
CID 22307391
2-(aminooxymethyl)pyridine-3-carboxylic acid
CID 127018679
2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 50950341
2-[(4-hydroxyphenyl)methyl]pyridine-3-carboxamide
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CID 67042082

Frequently Asked Questions

What is the IUPAC name of 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid?
The IUPAC name of 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid (CID 66808540) is 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid.
What is the SMILES notation for 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid?
The canonical SMILES for 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid is O=C(O)CC(O)C(=O)O.O=C(O)c1cccnc1Cc1ccccc1.
What is the InChIKey of 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid?
The InChIKey is LTMFNOPHETWDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C4H6O5/c15-13(16)11-7-4-8-14-12(11)9-10-5-2-1-3-6-10;5-2(4(8)9)1-3(6)7/h1-8H,9H2,(H,15,16);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid?
2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid has a molecular weight of 347.32 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylpyridine-3-carboxylic acid;2-hydroxybutanedioic acid is sourced from PubChem (CID 66808540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).