2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid

C9H8N2O3 — CID 131113757

IUPAC2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid
SMILESCc1c(C#N)ccc(=O)n1CC(=O)O
InChIInChI=1S/C9H8N2O3/c1-6-7(4-10)2-3-8(12)11(6)5-9(13)14/h2-3H,5H2,1H3,(H,13,14)
InChIKeyXNIJHLGUCHXYMS-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.11
Rot. Bonds2

About 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid

2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid (PubChem CID 131113757) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid
PubChem CID131113757
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid
SMILESCc1c(C#N)ccc(=O)n1CC(=O)O
InChIInChI=1S/C9H8N2O3/c1-6-7(4-10)2-3-8(12)11(6)5-9(13)14/h2-3H,5H2,1H3,(H,13,14)
InChIKeyXNIJHLGUCHXYMS-UHFFFAOYSA-N
XLogP0.11
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid?
The IUPAC name of 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid (CID 131113757) is 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid.
What is the SMILES notation for 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid?
The canonical SMILES for 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid is Cc1c(C#N)ccc(=O)n1CC(=O)O.
What is the InChIKey of 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid?
The InChIKey is XNIJHLGUCHXYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-6-7(4-10)2-3-8(12)11(6)5-9(13)14/h2-3H,5H2,1H3,(H,13,14).
What are the key properties of 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid?
2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid has a molecular weight of 192.17 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-methyl-6-oxo-1-pyridinyl)acetic acid is sourced from PubChem (CID 131113757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).