2-but-3-yn-2-yloxyquinoline-3-carbaldehyde

C14H11NO2 — CID 106795052

IUPAC2-but-3-yn-2-yloxyquinoline-3-carbaldehyde
SMILESC#CC(C)Oc1nc2ccccc2cc1C=O
InChIInChI=1S/C14H11NO2/c1-3-10(2)17-14-12(9-16)8-11-6-4-5-7-13(11)15-14/h1,4-10H,2H3
InChIKeyQFIIPKNBYNDOGS-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.45
Rot. Bonds3

About 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde

2-but-3-yn-2-yloxyquinoline-3-carbaldehyde (PubChem CID 106795052) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-but-3-yn-2-yloxyquinoline-3-carbaldehyde
PubChem CID106795052
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name2-but-3-yn-2-yloxyquinoline-3-carbaldehyde
SMILESC#CC(C)Oc1nc2ccccc2cc1C=O
InChIInChI=1S/C14H11NO2/c1-3-10(2)17-14-12(9-16)8-11-6-4-5-7-13(11)15-14/h1,4-10H,2H3
InChIKeyQFIIPKNBYNDOGS-UHFFFAOYSA-N
XLogP2.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.45
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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Related Compounds

Jnj16259685
CID 11313361
Ethyl 6-methoxy-2-methylquinoline-3-carboxylate
CID 618636
R214127
CID 10470232
2-Methoxyquinoline-3-carbaldehyde
CID 838868
2-benzyloxy-7,8-dihydro-6H-quinolin-5-one
CID 10444977
2-Ethoxyquinoline-3-carbaldehyde
CID 2404988
2,7-Dimethoxyquinoline-3-carbaldehyde
CID 3159668
2-Methoxyquinoline-3-carboxylic acid
CID 19794451
2-Chloro-7-ethoxyquinoline-3-carbaldehyde
CID 767416
3-Cyclohexa-1,5-dienyl-1-(3,4-dihydro-2H-1-oxa-9-aza-anthracen-6-yl)-propan-1-one
CID 11347669
7-(cyclohexylethynyl)-2H-pyrano[2,3-b]pyridin-4(3H)-one
CID 53317121
7-phenethyl-2H-pyrano[2,3-b]pyridin-4(3H)-one
CID 53318410

Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde?
The IUPAC name of 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde (CID 106795052) is 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde.
What is the SMILES notation for 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde?
The canonical SMILES for 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde is C#CC(C)Oc1nc2ccccc2cc1C=O.
What is the InChIKey of 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde?
The InChIKey is QFIIPKNBYNDOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c1-3-10(2)17-14-12(9-16)8-11-6-4-5-7-13(11)15-14/h1,4-10H,2H3.
What are the key properties of 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde?
2-but-3-yn-2-yloxyquinoline-3-carbaldehyde has a molecular weight of 225.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yloxyquinoline-3-carbaldehyde is sourced from PubChem (CID 106795052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).