(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one

C15H19NO — CID 11299155

IUPAC(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one
SMILESC/C=C1/C(=O)N(CCCC)Cc2ccccc21
InChIInChI=1S/C15H19NO/c1-3-5-10-16-11-12-8-6-7-9-14(12)13(4-2)15(16)17/h4,6-9H,3,5,10-11H2,1-2H3/b13-4+
InChIKeyUZCCLUOSCHWSMR-YIXHJXPBSA-N
MW229.32 g/mol
LogP3.23
Rot. Bonds3

About (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one

(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one (PubChem CID 11299155) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one.

Molecular Properties

Compound Name(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one
PubChem CID11299155
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one
SMILESC/C=C1/C(=O)N(CCCC)Cc2ccccc21
InChIInChI=1S/C15H19NO/c1-3-5-10-16-11-12-8-6-7-9-14(12)13(4-2)15(16)17/h4,6-9H,3,5,10-11H2,1-2H3/b13-4+
InChIKeyUZCCLUOSCHWSMR-YIXHJXPBSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-nonyl-3H-isoindol-1-one
CID 132543397
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
2-butyl-3H-isoindol-1-imine;hydrobromide
CID 118268275
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-(2-aminoethyl)-3H-isoindol-1-one;hydrobromide
CID 75485475
CID 167712207
CID 167712207
2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
CID 57273753
2-octadecyl-3H-isoindol-1-imine
CID 118268270
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547
5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride
CID 135198294

Frequently Asked Questions

What is the IUPAC name of (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one?
The IUPAC name of (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one (CID 11299155) is (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one.
What is the SMILES notation for (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one?
The canonical SMILES for (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one is C/C=C1/C(=O)N(CCCC)Cc2ccccc21.
What is the InChIKey of (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one?
The InChIKey is UZCCLUOSCHWSMR-YIXHJXPBSA-N. The full InChI is InChI=1S/C15H19NO/c1-3-5-10-16-11-12-8-6-7-9-14(12)13(4-2)15(16)17/h4,6-9H,3,5,10-11H2,1-2H3/b13-4+.
What are the key properties of (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one?
(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one has a molecular weight of 229.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one is sourced from PubChem (CID 11299155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).