5-but-3-en-1-ynyl-1H-indene

C13H10 — CID 172693253

IUPAC5-but-3-en-1-ynyl-1H-indene
SMILESC=CC#Cc1ccc2c(c1)C=CC2
InChIInChI=1S/C13H10/c1-2-3-5-11-8-9-12-6-4-7-13(12)10-11/h2,4,7-10H,1,6H2
InChIKeyBYUVBGFHXZOBRJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.79
Rot. Bonds

About 5-but-3-en-1-ynyl-1H-indene

5-but-3-en-1-ynyl-1H-indene (PubChem CID 172693253) has the molecular formula C13H10 and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-but-3-en-1-ynyl-1H-indene.

Molecular Properties

Compound Name5-but-3-en-1-ynyl-1H-indene
PubChem CID172693253
Molecular FormulaC13H10
Molecular Weight166.22 g/mol
Exact Mass166.08
IUPAC Name5-but-3-en-1-ynyl-1H-indene
SMILESC=CC#Cc1ccc2c(c1)C=CC2
InChIInChI=1S/C13H10/c1-2-3-5-11-8-9-12-6-4-7-13(12)10-11/h2,4,7-10H,1,6H2
InChIKeyBYUVBGFHXZOBRJ-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-but-3-en-1-ynyl-1H-indene?
The IUPAC name of 5-but-3-en-1-ynyl-1H-indene (CID 172693253) is 5-but-3-en-1-ynyl-1H-indene.
What is the SMILES notation for 5-but-3-en-1-ynyl-1H-indene?
The canonical SMILES for 5-but-3-en-1-ynyl-1H-indene is C=CC#Cc1ccc2c(c1)C=CC2.
What is the InChIKey of 5-but-3-en-1-ynyl-1H-indene?
The InChIKey is BYUVBGFHXZOBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10/c1-2-3-5-11-8-9-12-6-4-7-13(12)10-11/h2,4,7-10H,1,6H2.
What are the key properties of 5-but-3-en-1-ynyl-1H-indene?
5-but-3-en-1-ynyl-1H-indene has a molecular weight of 166.22 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-1-ynyl-1H-indene is sourced from PubChem (CID 172693253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).