1-ethyl-2H-isoquinolin-3-one

C11H11NO — CID 11182908

IUPAC1-ethyl-2H-isoquinolin-3-one
SMILESCCc1[nH]c(=O)cc2ccccc12
InChIInChI=1S/C11H11NO/c1-2-10-9-6-4-3-5-8(9)7-11(13)12-10/h3-7H,2H2,1H3,(H,12,13)
InChIKeyNBSZNNGWAMRRQN-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.09
Rot. Bonds1

About 1-ethyl-2H-isoquinolin-3-one

1-ethyl-2H-isoquinolin-3-one (PubChem CID 11182908) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 1-ethyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-ethyl-2H-isoquinolin-3-one
PubChem CID11182908
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name1-ethyl-2H-isoquinolin-3-one
SMILESCCc1[nH]c(=O)cc2ccccc12
InChIInChI=1S/C11H11NO/c1-2-10-9-6-4-3-5-8(9)7-11(13)12-10/h3-7H,2H2,1H3,(H,12,13)
InChIKeyNBSZNNGWAMRRQN-UHFFFAOYSA-N
XLogP2.09
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-ethyl-2H-isoquinolin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2H-isoquinolin-3-one?
The IUPAC name of 1-ethyl-2H-isoquinolin-3-one (CID 11182908) is 1-ethyl-2H-isoquinolin-3-one.
What is the SMILES notation for 1-ethyl-2H-isoquinolin-3-one?
The canonical SMILES for 1-ethyl-2H-isoquinolin-3-one is CCc1[nH]c(=O)cc2ccccc12.
What is the InChIKey of 1-ethyl-2H-isoquinolin-3-one?
The InChIKey is NBSZNNGWAMRRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-10-9-6-4-3-5-8(9)7-11(13)12-10/h3-7H,2H2,1H3,(H,12,13).
What are the key properties of 1-ethyl-2H-isoquinolin-3-one?
1-ethyl-2H-isoquinolin-3-one has a molecular weight of 173.22 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2H-isoquinolin-3-one is sourced from PubChem (CID 11182908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).