2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde

C8H7NO3 — CID 91192610

IUPAC2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde
SMILESCn1cc(C(=O)C=O)ccc1=O
InChIInChI=1S/C8H7NO3/c1-9-4-6(7(11)5-10)2-3-8(9)12/h2-5H,1H3
InChIKeyIDIYUOQDQZQNLD-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.23
Rot. Bonds2

About 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde

2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde (PubChem CID 91192610) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde
PubChem CID91192610
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde
SMILESCn1cc(C(=O)C=O)ccc1=O
InChIInChI=1S/C8H7NO3/c1-9-4-6(7(11)5-10)2-3-8(9)12/h2-5H,1H3
InChIKeyIDIYUOQDQZQNLD-UHFFFAOYSA-N
XLogP-0.23
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-6-oxo-1,6-dihydropyridine-3-carbaldehyde
CID 10351756
5-Acetyl-1-methylpyridin-2(1H)-one
CID 14665251
5-Butyryl-1-methyl-2(1H)-pyridinone
CID 370862
4-Fluoro-1-methyl-6-oxopyridine-3-carbaldehyde
CID 149929194
5-Acetyl-3-fluoro-1-methylpyridin-2-one
CID 167221105
1-Methyl-5-(2,2,2-trifluoroacetyl)pyridin-2-one
CID 172415015
4-Acetyl-1-methylpyridin-2(1H)-one
CID 14092599
1-Ethyl-6-oxo-1,6-dihydropyridine-3-carbaldehyde
CID 45083709
6-Oxo-1-propan-2-ylpyridine-3-carbaldehyde
CID 45096256
1,3-Dimethyl-5-propanoylpyridin-2-one
CID 58403026
CID 59303592
CID 59303592
CID 59303706
CID 59303706

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde (CID 91192610) is 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde is Cn1cc(C(=O)C=O)ccc1=O.
What is the InChIKey of 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde?
The InChIKey is IDIYUOQDQZQNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-9-4-6(7(11)5-10)2-3-8(9)12/h2-5H,1H3.
What are the key properties of 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde?
2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde has a molecular weight of 165.15 g/mol, XLogP of -0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoacetaldehyde is sourced from PubChem (CID 91192610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).