4-but-3-yn-2-yloxyquinoline-3-carbonitrile

C14H10N2O — CID 106794946

IUPAC4-but-3-yn-2-yloxyquinoline-3-carbonitrile
SMILESC#CC(C)Oc1c(C#N)cnc2ccccc12
InChIInChI=1S/C14H10N2O/c1-3-10(2)17-14-11(8-15)9-16-13-7-5-4-6-12(13)14/h1,4-7,9-10H,2H3
InChIKeyIAUOZQAWYZIYRK-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.51
Rot. Bonds2

About 4-but-3-yn-2-yloxyquinoline-3-carbonitrile

4-but-3-yn-2-yloxyquinoline-3-carbonitrile (PubChem CID 106794946) has the molecular formula C14H10N2O and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-but-3-yn-2-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-but-3-yn-2-yloxyquinoline-3-carbonitrile
PubChem CID106794946
Molecular FormulaC14H10N2O
Molecular Weight222.25 g/mol
Exact Mass222.08
IUPAC Name4-but-3-yn-2-yloxyquinoline-3-carbonitrile
SMILESC#CC(C)Oc1c(C#N)cnc2ccccc12
InChIInChI=1S/C14H10N2O/c1-3-10(2)17-14-11(8-15)9-16-13-7-5-4-6-12(13)14/h1,4-7,9-10H,2H3
InChIKeyIAUOZQAWYZIYRK-UHFFFAOYSA-N
XLogP2.51
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-yn-2-yloxyquinoline-3-carbonitrile?
The IUPAC name of 4-but-3-yn-2-yloxyquinoline-3-carbonitrile (CID 106794946) is 4-but-3-yn-2-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-but-3-yn-2-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 4-but-3-yn-2-yloxyquinoline-3-carbonitrile is C#CC(C)Oc1c(C#N)cnc2ccccc12.
What is the InChIKey of 4-but-3-yn-2-yloxyquinoline-3-carbonitrile?
The InChIKey is IAUOZQAWYZIYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O/c1-3-10(2)17-14-11(8-15)9-16-13-7-5-4-6-12(13)14/h1,4-7,9-10H,2H3.
What are the key properties of 4-but-3-yn-2-yloxyquinoline-3-carbonitrile?
4-but-3-yn-2-yloxyquinoline-3-carbonitrile has a molecular weight of 222.25 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 106794946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).