2-oxopyrimidine-1-carbaldehyde

C5H4N2O2 — CID 56991534

IUPAC2-oxopyrimidine-1-carbaldehyde
SMILESO=Cn1cccnc1=O
InChIInChI=1S/C5H4N2O2/c8-4-7-3-1-2-6-5(7)9/h1-4H
InChIKeyFJJIQKBOGLYZNA-UHFFFAOYSA-N
MW124.10 g/mol
LogP-0.72
Rot. Bonds1

About 2-oxopyrimidine-1-carbaldehyde

2-oxopyrimidine-1-carbaldehyde (PubChem CID 56991534) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 2-oxopyrimidine-1-carbaldehyde.

Molecular Properties

Compound Name2-oxopyrimidine-1-carbaldehyde
PubChem CID56991534
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name2-oxopyrimidine-1-carbaldehyde
SMILESO=Cn1cccnc1=O
InChIInChI=1S/C5H4N2O2/c8-4-7-3-1-2-6-5(7)9/h1-4H
InChIKeyFJJIQKBOGLYZNA-UHFFFAOYSA-N
XLogP-0.72
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxopyrimidine-1-carbaldehyde?
The IUPAC name of 2-oxopyrimidine-1-carbaldehyde (CID 56991534) is 2-oxopyrimidine-1-carbaldehyde.
What is the SMILES notation for 2-oxopyrimidine-1-carbaldehyde?
The canonical SMILES for 2-oxopyrimidine-1-carbaldehyde is O=Cn1cccnc1=O.
What is the InChIKey of 2-oxopyrimidine-1-carbaldehyde?
The InChIKey is FJJIQKBOGLYZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c8-4-7-3-1-2-6-5(7)9/h1-4H.
What are the key properties of 2-oxopyrimidine-1-carbaldehyde?
2-oxopyrimidine-1-carbaldehyde has a molecular weight of 124.10 g/mol, XLogP of -0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopyrimidine-1-carbaldehyde is sourced from PubChem (CID 56991534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).