1-hex-5-ynyl-2H-isoindole

C14H15N — CID 91428178

IUPAC1-hex-5-ynyl-2H-isoindole
SMILESC#CCCCCc1[nH]cc2ccccc12
InChIInChI=1S/C14H15N/c1-2-3-4-5-10-14-13-9-7-6-8-12(13)11-15-14/h1,6-9,11,15H,3-5,10H2
InChIKeyUBJKKABHFVKCQP-UHFFFAOYSA-N
MW197.28 g/mol
LogP3.51
Rot. Bonds4

About 1-hex-5-ynyl-2H-isoindole

1-hex-5-ynyl-2H-isoindole (PubChem CID 91428178) has the molecular formula C14H15N and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-hex-5-ynyl-2H-isoindole.

Molecular Properties

Compound Name1-hex-5-ynyl-2H-isoindole
PubChem CID91428178
Molecular FormulaC14H15N
Molecular Weight197.28 g/mol
Exact Mass197.12
IUPAC Name1-hex-5-ynyl-2H-isoindole
SMILESC#CCCCCc1[nH]cc2ccccc12
InChIInChI=1S/C14H15N/c1-2-3-4-5-10-14-13-9-7-6-8-12(13)11-15-14/h1,6-9,11,15H,3-5,10H2
InChIKeyUBJKKABHFVKCQP-UHFFFAOYSA-N
XLogP3.51
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynyl-2H-isoindole?
The IUPAC name of 1-hex-5-ynyl-2H-isoindole (CID 91428178) is 1-hex-5-ynyl-2H-isoindole.
What is the SMILES notation for 1-hex-5-ynyl-2H-isoindole?
The canonical SMILES for 1-hex-5-ynyl-2H-isoindole is C#CCCCCc1[nH]cc2ccccc12.
What is the InChIKey of 1-hex-5-ynyl-2H-isoindole?
The InChIKey is UBJKKABHFVKCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N/c1-2-3-4-5-10-14-13-9-7-6-8-12(13)11-15-14/h1,6-9,11,15H,3-5,10H2.
What are the key properties of 1-hex-5-ynyl-2H-isoindole?
1-hex-5-ynyl-2H-isoindole has a molecular weight of 197.28 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynyl-2H-isoindole is sourced from PubChem (CID 91428178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).