2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol

C11H13NO — CID 83208920

IUPAC2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol
SMILESC#CCn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C11H13NO/c1-2-6-12-7-9-4-3-5-11(13)10(9)8-12/h1,7-8,11,13H,3-6H2
InChIKeyUOKJZBJEQPYZSV-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.49
Rot. Bonds1

About 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol

2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83208920) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83208920
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol
SMILESC#CCn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C11H13NO/c1-2-6-12-7-9-4-3-5-11(13)10(9)8-12/h1,7-8,11,13H,3-6H2
InChIKeyUOKJZBJEQPYZSV-UHFFFAOYSA-N
XLogP1.49
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol (CID 83208920) is 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol is C#CCn1cc2c(c1)C(O)CCC2.
What is the InChIKey of 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is UOKJZBJEQPYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-6-12-7-9-4-3-5-11(13)10(9)8-12/h1,7-8,11,13H,3-6H2.
What are the key properties of 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol?
2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 175.23 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83208920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).