6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde

C13H8FNO2 — CID 122187883

IUPAC6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde
SMILESC#CCn1c(=O)c(C=O)cc2cc(F)ccc21
InChIInChI=1S/C13H8FNO2/c1-2-5-15-12-4-3-11(14)7-9(12)6-10(8-16)13(15)17/h1,3-4,6-8H,5H2
InChIKeyROYPAYXLECGTJR-UHFFFAOYSA-N
MW229.21 g/mol
LogP1.59
Rot. Bonds2

About 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde

6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde (PubChem CID 122187883) has the molecular formula C13H8FNO2 and a molecular weight of 229.21 g/mol. Its IUPAC name is 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde
PubChem CID122187883
Molecular FormulaC13H8FNO2
Molecular Weight229.21 g/mol
Exact Mass229.05
IUPAC Name6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde
SMILESC#CCn1c(=O)c(C=O)cc2cc(F)ccc21
InChIInChI=1S/C13H8FNO2/c1-2-5-15-12-4-3-11(14)7-9(12)6-10(8-16)13(15)17/h1,3-4,6-8H,5H2
InChIKeyROYPAYXLECGTJR-UHFFFAOYSA-N
XLogP1.59
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
The IUPAC name of 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde (CID 122187883) is 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde.
What is the SMILES notation for 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
The canonical SMILES for 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde is C#CCn1c(=O)c(C=O)cc2cc(F)ccc21.
What is the InChIKey of 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
The InChIKey is ROYPAYXLECGTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO2/c1-2-5-15-12-4-3-11(14)7-9(12)6-10(8-16)13(15)17/h1,3-4,6-8H,5H2.
What are the key properties of 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde has a molecular weight of 229.21 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde is sourced from PubChem (CID 122187883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).