1-ethynyl-2H-isoindole

C10H7N — CID 173155930

IUPAC1-ethynyl-2H-isoindole
SMILESC#Cc1[nH]cc2ccccc12
InChIInChI=1S/C10H7N/c1-2-10-9-6-4-3-5-8(9)7-11-10/h1,3-7,11H
InChIKeyCAQJMFWUSGLZNZ-UHFFFAOYSA-N
MW141.17 g/mol
LogP2.15
Rot. Bonds

About 1-ethynyl-2H-isoindole

1-ethynyl-2H-isoindole (PubChem CID 173155930) has the molecular formula C10H7N and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-ethynyl-2H-isoindole.

Molecular Properties

Compound Name1-ethynyl-2H-isoindole
PubChem CID173155930
Molecular FormulaC10H7N
Molecular Weight141.17 g/mol
Exact Mass141.06
IUPAC Name1-ethynyl-2H-isoindole
SMILESC#Cc1[nH]cc2ccccc12
InChIInChI=1S/C10H7N/c1-2-10-9-6-4-3-5-8(9)7-11-10/h1,3-7,11H
InChIKeyCAQJMFWUSGLZNZ-UHFFFAOYSA-N
XLogP2.15
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 52.15
H-Bond Donors ≤ 51
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 1-ethynyl-2H-isoindole?
The IUPAC name of 1-ethynyl-2H-isoindole (CID 173155930) is 1-ethynyl-2H-isoindole.
What is the SMILES notation for 1-ethynyl-2H-isoindole?
The canonical SMILES for 1-ethynyl-2H-isoindole is C#Cc1[nH]cc2ccccc12.
What is the InChIKey of 1-ethynyl-2H-isoindole?
The InChIKey is CAQJMFWUSGLZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N/c1-2-10-9-6-4-3-5-8(9)7-11-10/h1,3-7,11H.
What are the key properties of 1-ethynyl-2H-isoindole?
1-ethynyl-2H-isoindole has a molecular weight of 141.17 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2H-isoindole is sourced from PubChem (CID 173155930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).