2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde

C10H9FN2O2 — CID 174366506

IUPAC2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1NCNc2ccc(F)cc21
InChIInChI=1S/C10H9FN2O2/c11-6-1-2-8-7(3-6)10(9(15)4-14)13-5-12-8/h1-4,10,12-13H,5H2
InChIKeyCQEWQALUYUQQDJ-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.61
Rot. Bonds2

About 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde

2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde (PubChem CID 174366506) has the molecular formula C10H9FN2O2 and a molecular weight of 208.19 g/mol. Its IUPAC name is 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde
PubChem CID174366506
Molecular FormulaC10H9FN2O2
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Name2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1NCNc2ccc(F)cc21
InChIInChI=1S/C10H9FN2O2/c11-6-1-2-8-7(3-6)10(9(15)4-14)13-5-12-8/h1-4,10,12-13H,5H2
InChIKeyCQEWQALUYUQQDJ-UHFFFAOYSA-N
XLogP0.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.61
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde (CID 174366506) is 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde is O=CC(=O)C1NCNc2ccc(F)cc21.
What is the InChIKey of 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde?
The InChIKey is CQEWQALUYUQQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2/c11-6-1-2-8-7(3-6)10(9(15)4-14)13-5-12-8/h1-4,10,12-13H,5H2.
What are the key properties of 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde?
2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde has a molecular weight of 208.19 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,2,3,4-tetrahydroquinazolin-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174366506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).