(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one

C14H17NO — CID 11264387

IUPAC(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H17NO/c1-3-11(2)14(16)15-9-8-12-6-4-5-7-13(12)10-15/h3-7H,8-10H2,1-2H3/b11-3+
InChIKeyMKRICUFIMDSIGB-QDEBKDIKSA-N
MW215.30 g/mol
LogP2.54
Rot. Bonds1

About (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one (PubChem CID 11264387) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
PubChem CID11264387
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H17NO/c1-3-11(2)14(16)15-9-8-12-6-4-5-7-13(12)10-15/h3-7H,8-10H2,1-2H3/b11-3+
InChIKeyMKRICUFIMDSIGB-QDEBKDIKSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.54
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

(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110298524
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525634
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one
CID 8003269
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 3453763
4-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,2-dione
CID 139980455
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108525679
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one (CID 11264387) is (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one is C/C=C(\C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one?
The InChIKey is MKRICUFIMDSIGB-QDEBKDIKSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-11(2)14(16)15-9-8-12-6-4-5-7-13(12)10-15/h3-7H,8-10H2,1-2H3/b11-3+.
What are the key properties of (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one?
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one has a molecular weight of 215.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one is sourced from PubChem (CID 11264387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).