1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline

C14H15N — CID 56588985

IUPAC1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
SMILESC#CC1c2ccccc2CCN1CC=C
InChIInChI=1S/C14H15N/c1-3-10-15-11-9-12-7-5-6-8-13(12)14(15)4-2/h2-3,5-8,14H,1,9-11H2
InChIKeyXUPOCKIJSNSWTE-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.40
Rot. Bonds2

About 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline

1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline (PubChem CID 56588985) has the molecular formula C14H15N and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
PubChem CID56588985
Molecular FormulaC14H15N
Molecular Weight197.28 g/mol
Exact Mass197.12
IUPAC Name1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
SMILESC#CC1c2ccccc2CCN1CC=C
InChIInChI=1S/C14H15N/c1-3-10-15-11-9-12-7-5-6-8-13(12)14(15)4-2/h2-3,5-8,14H,1,9-11H2
InChIKeyXUPOCKIJSNSWTE-UHFFFAOYSA-N
XLogP2.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline (CID 56588985) is 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline is C#CC1c2ccccc2CCN1CC=C.
What is the InChIKey of 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is XUPOCKIJSNSWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N/c1-3-10-15-11-9-12-7-5-6-8-13(12)14(15)4-2/h2-3,5-8,14H,1,9-11H2.
What are the key properties of 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 197.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 56588985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).