5-ethynyl-3-methyl-1H-indene

C12H10 — CID 59116424

IUPAC5-ethynyl-3-methyl-1H-indene
SMILESC#Cc1ccc2c(c1)C(C)=CC2
InChIInChI=1S/C12H10/c1-3-10-5-7-11-6-4-9(2)12(11)8-10/h1,4-5,7-8H,6H2,2H3
InChIKeyZBUVYPOMDANNLY-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.63
Rot. Bonds

About 5-ethynyl-3-methyl-1H-indene

5-ethynyl-3-methyl-1H-indene (PubChem CID 59116424) has the molecular formula C12H10 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-ethynyl-3-methyl-1H-indene.

Molecular Properties

Compound Name5-ethynyl-3-methyl-1H-indene
PubChem CID59116424
Molecular FormulaC12H10
Molecular Weight154.21 g/mol
Exact Mass154.08
IUPAC Name5-ethynyl-3-methyl-1H-indene
SMILESC#Cc1ccc2c(c1)C(C)=CC2
InChIInChI=1S/C12H10/c1-3-10-5-7-11-6-4-9(2)12(11)8-10/h1,4-5,7-8H,6H2,2H3
InChIKeyZBUVYPOMDANNLY-UHFFFAOYSA-N
XLogP2.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.63
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-ethynyl-3-methyl-1H-indene?
The IUPAC name of 5-ethynyl-3-methyl-1H-indene (CID 59116424) is 5-ethynyl-3-methyl-1H-indene.
What is the SMILES notation for 5-ethynyl-3-methyl-1H-indene?
The canonical SMILES for 5-ethynyl-3-methyl-1H-indene is C#Cc1ccc2c(c1)C(C)=CC2.
What is the InChIKey of 5-ethynyl-3-methyl-1H-indene?
The InChIKey is ZBUVYPOMDANNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10/c1-3-10-5-7-11-6-4-9(2)12(11)8-10/h1,4-5,7-8H,6H2,2H3.
What are the key properties of 5-ethynyl-3-methyl-1H-indene?
5-ethynyl-3-methyl-1H-indene has a molecular weight of 154.21 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-methyl-1H-indene is sourced from PubChem (CID 59116424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).