7-butoxy-3,4-dihydro-2H-isoquinolin-1-one

C13H17NO2 — CID 145310441

IUPAC7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCCCOc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C13H17NO2/c1-2-3-8-16-11-5-4-10-6-7-14-13(15)12(10)9-11/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyUXVJMGYNGNNCIJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.15
Rot. Bonds4

About 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one

7-butoxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 145310441) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID145310441
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCCCOc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C13H17NO2/c1-2-3-8-16-11-5-4-10-6-7-14-13(15)12(10)9-11/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyUXVJMGYNGNNCIJ-UHFFFAOYSA-N
XLogP2.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one (CID 145310441) is 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one is CCCCOc1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is UXVJMGYNGNNCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-8-16-11-5-4-10-6-7-14-13(15)12(10)9-11/h4-5,9H,2-3,6-8H2,1H3,(H,14,15).
What are the key properties of 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one?
7-butoxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 145310441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).