propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one

C15H21NO — CID 91165098

IUPACpropane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one
SMILESC=CCN1CCc2ccccc2C1=O.CCC
InChIInChI=1S/C12H13NO.C3H8/c1-2-8-13-9-7-10-5-3-4-6-11(10)12(13)14;1-3-2/h2-6H,1,7-9H2;3H2,1-2H3
InChIKeyUEXQBWNAYRTAPK-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.29
Rot. Bonds2

About propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one

propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one (PubChem CID 91165098) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Namepropane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one
PubChem CID91165098
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Namepropane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one
SMILESC=CCN1CCc2ccccc2C1=O.CCC
InChIInChI=1S/C12H13NO.C3H8/c1-2-8-13-9-7-10-5-3-4-6-11(10)12(13)14;1-3-2/h2-6H,1,7-9H2;3H2,1-2H3
InChIKeyUEXQBWNAYRTAPK-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enyl-3,4-dihydro-2,7-naphthyridin-1-one
CID 166583854
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
7-prop-2-enyl-5,6-dihydro-1,7-naphthyridin-8-one
CID 146344020
7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one
CID 129283520
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501216
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-[2-(bromomethyl)-2-propylpentyl]-3,4-dihydroisoquinolin-1-one
CID 65006276
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-[2-(bromomethyl)pentyl]-3,4-dihydroisoquinolin-1-one
CID 65011152

Frequently Asked Questions

What is the IUPAC name of propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one (CID 91165098) is propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one is C=CCN1CCc2ccccc2C1=O.CCC.
What is the InChIKey of propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is UEXQBWNAYRTAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO.C3H8/c1-2-8-13-9-7-10-5-3-4-6-11(10)12(13)14;1-3-2/h2-6H,1,7-9H2;3H2,1-2H3.
What are the key properties of propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one?
propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 231.34 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 91165098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).