2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid

C9H11NO3 — CID 90697135

IUPAC2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid
SMILESCc1cn(CC(=O)O)cc(C)c1=O
InChIInChI=1S/C9H11NO3/c1-6-3-10(5-8(11)12)4-7(2)9(6)13/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyANIWINIGBRULKX-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.55
Rot. Bonds2

About 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid

2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid (PubChem CID 90697135) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid
PubChem CID90697135
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid
SMILESCc1cn(CC(=O)O)cc(C)c1=O
InChIInChI=1S/C9H11NO3/c1-6-3-10(5-8(11)12)4-7(2)9(6)13/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyANIWINIGBRULKX-UHFFFAOYSA-N
XLogP0.55
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid (CID 90697135) is 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid is Cc1cn(CC(=O)O)cc(C)c1=O.
What is the InChIKey of 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid?
The InChIKey is ANIWINIGBRULKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-3-10(5-8(11)12)4-7(2)9(6)13/h3-4H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid?
2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid has a molecular weight of 181.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-oxo-1-pyridinyl)acetic acid is sourced from PubChem (CID 90697135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).