2-pyridin-2-ylbutanedioic acid

C9H9NO4 — CID 67462885

IUPAC2-pyridin-2-ylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccccn1
InChIInChI=1S/C9H9NO4/c11-8(12)5-6(9(13)14)7-3-1-2-4-10-7/h1-4,6H,5H2,(H,11,12)(H,13,14)
InChIKeyQFXXLUOYGLPTTQ-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.72
Rot. Bonds4

About 2-pyridin-2-ylbutanedioic acid

2-pyridin-2-ylbutanedioic acid (PubChem CID 67462885) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-pyridin-2-ylbutanedioic acid.

Molecular Properties

Compound Name2-pyridin-2-ylbutanedioic acid
PubChem CID67462885
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-pyridin-2-ylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccccn1
InChIInChI=1S/C9H9NO4/c11-8(12)5-6(9(13)14)7-3-1-2-4-10-7/h1-4,6H,5H2,(H,11,12)(H,13,14)
InChIKeyQFXXLUOYGLPTTQ-UHFFFAOYSA-N
XLogP0.72
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 112516163
3-chloro-3-pyridin-2-ylpropanoic acid
CID 82366804
4-hydroxy-2-pyridin-2-ylpentanoic acid
CID 24976010
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
4-(3-bromophenyl)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 84609679
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
CID 82534716
4-methyl-5-phenyl-3-pyridin-2-ylpentanoic acid
CID 54055770
3-(4-hydroxyphenoxy)-2-pyridin-2-ylpropanoic acid
CID 117241514
2-phenylbutanedioic acid
CID 161009404
5,5-dimethyl-3-pyridin-2-ylhexanoic acid
CID 71168510
5-oxo-4-pyridin-2-yl-5-sulfanylpentanoic acid;hydrochloride
CID 142115465

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylbutanedioic acid?
The IUPAC name of 2-pyridin-2-ylbutanedioic acid (CID 67462885) is 2-pyridin-2-ylbutanedioic acid.
What is the SMILES notation for 2-pyridin-2-ylbutanedioic acid?
The canonical SMILES for 2-pyridin-2-ylbutanedioic acid is O=C(O)CC(C(=O)O)c1ccccn1.
What is the InChIKey of 2-pyridin-2-ylbutanedioic acid?
The InChIKey is QFXXLUOYGLPTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-8(12)5-6(9(13)14)7-3-1-2-4-10-7/h1-4,6H,5H2,(H,11,12)(H,13,14).
What are the key properties of 2-pyridin-2-ylbutanedioic acid?
2-pyridin-2-ylbutanedioic acid has a molecular weight of 195.17 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylbutanedioic acid is sourced from PubChem (CID 67462885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).