2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde

C7H8N2O3 — CID 63801196

IUPAC2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde
SMILESCn1ccc(=O)n(CC=O)c1=O
InChIInChI=1S/C7H8N2O3/c1-8-3-2-6(11)9(4-5-10)7(8)12/h2-3,5H,4H2,1H3
InChIKeyYQKHBUQKKLHCOQ-UHFFFAOYSA-N
MW168.15 g/mol
LogP-1.25
Rot. Bonds2

About 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde

2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde (PubChem CID 63801196) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde
PubChem CID63801196
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde
SMILESCn1ccc(=O)n(CC=O)c1=O
InChIInChI=1S/C7H8N2O3/c1-8-3-2-6(11)9(4-5-10)7(8)12/h2-3,5H,4H2,1H3
InChIKeyYQKHBUQKKLHCOQ-UHFFFAOYSA-N
XLogP-1.25
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde (CID 63801196) is 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde is Cn1ccc(=O)n(CC=O)c1=O.
What is the InChIKey of 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde?
The InChIKey is YQKHBUQKKLHCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-8-3-2-6(11)9(4-5-10)7(8)12/h2-3,5H,4H2,1H3.
What are the key properties of 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde?
2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde has a molecular weight of 168.15 g/mol, XLogP of -1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetaldehyde is sourced from PubChem (CID 63801196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).