4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one

C13H11NO — CID 142859656

IUPAC4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one
SMILESCC#Cc1ccc2c(C)c[nH]c(=O)c2c1
InChIInChI=1S/C13H11NO/c1-3-4-10-5-6-11-9(2)8-14-13(15)12(11)7-10/h5-8H,1-2H3,(H,14,15)
InChIKeyDAXDVVHJAPJGDP-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.21
Rot. Bonds

About 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one

4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one (PubChem CID 142859656) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one
PubChem CID142859656
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one
SMILESCC#Cc1ccc2c(C)c[nH]c(=O)c2c1
InChIInChI=1S/C13H11NO/c1-3-4-10-5-6-11-9(2)8-14-13(15)12(11)7-10/h5-8H,1-2H3,(H,14,15)
InChIKeyDAXDVVHJAPJGDP-UHFFFAOYSA-N
XLogP2.21
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.21
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 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one?
The IUPAC name of 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one (CID 142859656) is 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one is CC#Cc1ccc2c(C)c[nH]c(=O)c2c1.
What is the InChIKey of 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one?
The InChIKey is DAXDVVHJAPJGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-3-4-10-5-6-11-9(2)8-14-13(15)12(11)7-10/h5-8H,1-2H3,(H,14,15).
What are the key properties of 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one?
4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one has a molecular weight of 197.24 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-prop-1-ynyl-2H-isoquinolin-1-one is sourced from PubChem (CID 142859656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).