1-ethynyl-2,3-dihydro-1H-isoindole

C10H9N — CID 137352991

IUPAC1-ethynyl-2,3-dihydro-1H-isoindole
SMILESC#CC1NCc2ccccc21
InChIInChI=1S/C10H9N/c1-2-10-9-6-4-3-5-8(9)7-11-10/h1,3-6,10-11H,7H2
InChIKeySTJGHKIASGFWKZ-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.46
Rot. Bonds

About 1-ethynyl-2,3-dihydro-1H-isoindole

1-ethynyl-2,3-dihydro-1H-isoindole (PubChem CID 137352991) has the molecular formula C10H9N and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-ethynyl-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-ethynyl-2,3-dihydro-1H-isoindole
PubChem CID137352991
Molecular FormulaC10H9N
Molecular Weight143.19 g/mol
Exact Mass143.07
IUPAC Name1-ethynyl-2,3-dihydro-1H-isoindole
SMILESC#CC1NCc2ccccc21
InChIInChI=1S/C10H9N/c1-2-10-9-6-4-3-5-8(9)7-11-10/h1,3-6,10-11H,7H2
InChIKeySTJGHKIASGFWKZ-UHFFFAOYSA-N
XLogP1.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethynyl-2,3-dihydro-1H-isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
(1S)-1-fluoro-2,3-dihydro-1H-isoindole
CID 97110854
(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one
CID 139094638
(1aR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[c]isoquinoline
CID 135278031
(1R)-1-propan-2-yl-2,3-dihydro-1H-isoindole
CID 158376445
(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole
CID 139332278
1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindole
CID 65046310
1-(2,3-dihydro-1H-isoindol-1-yl)cyclobutan-1-ol
CID 79080572
1-ethenyl-2,3-dihydro-1H-isoindole
CID 89142586
1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline
CID 154316828
2-(2,3-dihydro-1H-isoindol-1-yl)ethanamine
CID 86111569
2,3-dihydro-1H-isoindole-1-sulfonyl chloride
CID 174934831

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-ethynyl-2,3-dihydro-1H-isoindole (CID 137352991) is 1-ethynyl-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-ethynyl-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-ethynyl-2,3-dihydro-1H-isoindole is C#CC1NCc2ccccc21.
What is the InChIKey of 1-ethynyl-2,3-dihydro-1H-isoindole?
The InChIKey is STJGHKIASGFWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N/c1-2-10-9-6-4-3-5-8(9)7-11-10/h1,3-6,10-11H,7H2.
What are the key properties of 1-ethynyl-2,3-dihydro-1H-isoindole?
1-ethynyl-2,3-dihydro-1H-isoindole has a molecular weight of 143.19 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 137352991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).