2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one

C14H15NO3 — CID 123416885

IUPAC2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one
SMILESC=CCCn1c(O)c2ccc(OC)cc2cc1=O
InChIInChI=1S/C14H15NO3/c1-3-4-7-15-13(16)9-10-8-11(18-2)5-6-12(10)14(15)17/h3,5-6,8-9,17H,1,4,7H2,2H3
InChIKeyKHVLWPQRDRIUPM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.29
Rot. Bonds4

About 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one

2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one (PubChem CID 123416885) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one.

Molecular Properties

Compound Name2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one
PubChem CID123416885
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one
SMILESC=CCCn1c(O)c2ccc(OC)cc2cc1=O
InChIInChI=1S/C14H15NO3/c1-3-4-7-15-13(16)9-10-8-11(18-2)5-6-12(10)14(15)17/h3,5-6,8-9,17H,1,4,7H2,2H3
InChIKeyKHVLWPQRDRIUPM-UHFFFAOYSA-N
XLogP2.29
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one?
The IUPAC name of 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one (CID 123416885) is 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one.
What is the SMILES notation for 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one?
The canonical SMILES for 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one is C=CCCn1c(O)c2ccc(OC)cc2cc1=O.
What is the InChIKey of 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one?
The InChIKey is KHVLWPQRDRIUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-4-7-15-13(16)9-10-8-11(18-2)5-6-12(10)14(15)17/h3,5-6,8-9,17H,1,4,7H2,2H3.
What are the key properties of 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one?
2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one has a molecular weight of 245.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1-hydroxy-6-methoxyisoquinolin-3-one is sourced from PubChem (CID 123416885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).