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

C14H11NO2 — CID 122187885

IUPAC6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde
SMILESC#CCn1c(=O)c(C=O)cc2cc(C)ccc21
InChIInChI=1S/C14H11NO2/c1-3-6-15-13-5-4-10(2)7-11(13)8-12(9-16)14(15)17/h1,4-5,7-9H,6H2,2H3
InChIKeyYENODICAYKNFOX-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.76
Rot. Bonds2

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

6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde (PubChem CID 122187885) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde.

Molecular Properties

Compound Name6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde
PubChem CID122187885
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde
SMILESC#CCn1c(=O)c(C=O)cc2cc(C)ccc21
InChIInChI=1S/C14H11NO2/c1-3-6-15-13-5-4-10(2)7-11(13)8-12(9-16)14(15)17/h1,4-5,7-9H,6H2,2H3
InChIKeyYENODICAYKNFOX-UHFFFAOYSA-N
XLogP1.76
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.76
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'}

Analyze 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
The IUPAC name of 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde (CID 122187885) is 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde.
What is the SMILES notation for 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
The canonical SMILES for 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde is C#CCn1c(=O)c(C=O)cc2cc(C)ccc21.
What is the InChIKey of 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
The InChIKey is YENODICAYKNFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c1-3-6-15-13-5-4-10(2)7-11(13)8-12(9-16)14(15)17/h1,4-5,7-9H,6H2,2H3.
What are the key properties of 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde has a molecular weight of 225.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde is sourced from PubChem (CID 122187885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).