6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one

C10H6FNO — CID 178067212

IUPAC6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one
SMILESC#Cc1cc(F)c2c(c1)C(=O)NC2
InChIInChI=1S/C10H6FNO/c1-2-6-3-7-8(9(11)4-6)5-12-10(7)13/h1,3-4H,5H2,(H,12,13)
InChIKeyPRSYIONLCKNFJX-UHFFFAOYSA-N
MW175.16 g/mol
LogP1.05
Rot. Bonds

About 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one

6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one (PubChem CID 178067212) has the molecular formula C10H6FNO and a molecular weight of 175.16 g/mol. Its IUPAC name is 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one
PubChem CID178067212
Molecular FormulaC10H6FNO
Molecular Weight175.16 g/mol
Exact Mass175.04
IUPAC Name6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one
SMILESC#Cc1cc(F)c2c(c1)C(=O)NC2
InChIInChI=1S/C10H6FNO/c1-2-6-3-7-8(9(11)4-6)5-12-10(7)13/h1,3-4H,5H2,(H,12,13)
InChIKeyPRSYIONLCKNFJX-UHFFFAOYSA-N
XLogP1.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one (CID 178067212) is 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one is C#Cc1cc(F)c2c(c1)C(=O)NC2.
What is the InChIKey of 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one?
The InChIKey is PRSYIONLCKNFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO/c1-2-6-3-7-8(9(11)4-6)5-12-10(7)13/h1,3-4H,5H2,(H,12,13).
What are the key properties of 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one?
6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one has a molecular weight of 175.16 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-4-fluoro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 178067212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).