2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid

C8H10N2O4 — CID 141116670

IUPAC2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid
SMILESCC1=C(CC(=O)O)C(=O)N(N=O)CC1
InChIInChI=1S/C8H10N2O4/c1-5-2-3-10(9-14)8(13)6(5)4-7(11)12/h2-4H2,1H3,(H,11,12)
InChIKeyCAKRRZUVALSFNY-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.69
Rot. Bonds3

About 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid

2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid (PubChem CID 141116670) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid
PubChem CID141116670
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid
SMILESCC1=C(CC(=O)O)C(=O)N(N=O)CC1
InChIInChI=1S/C8H10N2O4/c1-5-2-3-10(9-14)8(13)6(5)4-7(11)12/h2-4H2,1H3,(H,11,12)
InChIKeyCAKRRZUVALSFNY-UHFFFAOYSA-N
XLogP0.69
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(4-Methyl-1-nitroso-2-oxo-1,2,5,6-tetrahydropyridin-3-yl)acetic acid ethyl ester
CID 86612306
2-(1-Amino-4-methyl-6-oxo-2,3-dihydropyridin-5-yl)acetic acid
CID 141116671
2-(4-Methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)ethyl acetate
CID 142693443

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid?
The IUPAC name of 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid (CID 141116670) is 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid is CC1=C(CC(=O)O)C(=O)N(N=O)CC1.
What is the InChIKey of 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid?
The InChIKey is CAKRRZUVALSFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-5-2-3-10(9-14)8(13)6(5)4-7(11)12/h2-4H2,1H3,(H,11,12).
What are the key properties of 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid?
2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid has a molecular weight of 198.18 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-nitroso-6-oxo-2,3-dihydropyridin-5-yl)acetic acid is sourced from PubChem (CID 141116670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).