4-prop-2-enyl-2H-isoquinolin-3-one

C12H11NO — CID 119092730

IUPAC4-prop-2-enyl-2H-isoquinolin-3-one
SMILESC=CCc1c(=O)[nH]cc2ccccc12
InChIInChI=1S/C12H11NO/c1-2-5-11-10-7-4-3-6-9(10)8-13-12(11)14/h2-4,6-8H,1,5H2,(H,13,14)
InChIKeyCADUTCVQXBSAOS-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.26
Rot. Bonds2

About 4-prop-2-enyl-2H-isoquinolin-3-one

4-prop-2-enyl-2H-isoquinolin-3-one (PubChem CID 119092730) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-prop-2-enyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-prop-2-enyl-2H-isoquinolin-3-one
PubChem CID119092730
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-prop-2-enyl-2H-isoquinolin-3-one
SMILESC=CCc1c(=O)[nH]cc2ccccc12
InChIInChI=1S/C12H11NO/c1-2-5-11-10-7-4-3-6-9(10)8-13-12(11)14/h2-4,6-8H,1,5H2,(H,13,14)
InChIKeyCADUTCVQXBSAOS-UHFFFAOYSA-N
XLogP2.26
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-2H-isoquinolin-3-one?
The IUPAC name of 4-prop-2-enyl-2H-isoquinolin-3-one (CID 119092730) is 4-prop-2-enyl-2H-isoquinolin-3-one.
What is the SMILES notation for 4-prop-2-enyl-2H-isoquinolin-3-one?
The canonical SMILES for 4-prop-2-enyl-2H-isoquinolin-3-one is C=CCc1c(=O)[nH]cc2ccccc12.
What is the InChIKey of 4-prop-2-enyl-2H-isoquinolin-3-one?
The InChIKey is CADUTCVQXBSAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-5-11-10-7-4-3-6-9(10)8-13-12(11)14/h2-4,6-8H,1,5H2,(H,13,14).
What are the key properties of 4-prop-2-enyl-2H-isoquinolin-3-one?
4-prop-2-enyl-2H-isoquinolin-3-one has a molecular weight of 185.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-2H-isoquinolin-3-one is sourced from PubChem (CID 119092730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).