8-ethynyl-2H-isoquinolin-1-one

C11H7NO — CID 154728523

IUPAC8-ethynyl-2H-isoquinolin-1-one
SMILESC#Cc1cccc2cc[nH]c(=O)c12
InChIInChI=1S/C11H7NO/c1-2-8-4-3-5-9-6-7-12-11(13)10(8)9/h1,3-7H,(H,12,13)
InChIKeyOOJGPPVLRMJVPM-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.51
Rot. Bonds

About 8-ethynyl-2H-isoquinolin-1-one

8-ethynyl-2H-isoquinolin-1-one (PubChem CID 154728523) has the molecular formula C11H7NO and a molecular weight of 169.18 g/mol. Its IUPAC name is 8-ethynyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-ethynyl-2H-isoquinolin-1-one
PubChem CID154728523
Molecular FormulaC11H7NO
Molecular Weight169.18 g/mol
Exact Mass169.05
IUPAC Name8-ethynyl-2H-isoquinolin-1-one
SMILESC#Cc1cccc2cc[nH]c(=O)c12
InChIInChI=1S/C11H7NO/c1-2-8-4-3-5-9-6-7-12-11(13)10(8)9/h1,3-7H,(H,12,13)
InChIKeyOOJGPPVLRMJVPM-UHFFFAOYSA-N
XLogP1.51
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.51
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 8-ethynyl-2H-isoquinolin-1-one?
The IUPAC name of 8-ethynyl-2H-isoquinolin-1-one (CID 154728523) is 8-ethynyl-2H-isoquinolin-1-one.
What is the SMILES notation for 8-ethynyl-2H-isoquinolin-1-one?
The canonical SMILES for 8-ethynyl-2H-isoquinolin-1-one is C#Cc1cccc2cc[nH]c(=O)c12.
What is the InChIKey of 8-ethynyl-2H-isoquinolin-1-one?
The InChIKey is OOJGPPVLRMJVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO/c1-2-8-4-3-5-9-6-7-12-11(13)10(8)9/h1,3-7H,(H,12,13).
What are the key properties of 8-ethynyl-2H-isoquinolin-1-one?
8-ethynyl-2H-isoquinolin-1-one has a molecular weight of 169.18 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-2H-isoquinolin-1-one is sourced from PubChem (CID 154728523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).