4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid

C13H15NO2 — CID 76940722

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCc2ccccc2C1
InChIInChI=1S/C13H15NO2/c15-13(16)6-3-8-14-9-7-11-4-1-2-5-12(11)10-14/h1-6H,7-10H2,(H,15,16)
InChIKeyYFSQISMHRUDNQH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.69
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid

4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid (PubChem CID 76940722) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
PubChem CID76940722
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCc2ccccc2C1
InChIInChI=1S/C13H15NO2/c15-13(16)6-3-8-14-9-7-11-4-1-2-5-12(11)10-14/h1-6H,7-10H2,(H,15,16)
InChIKeyYFSQISMHRUDNQH-UHFFFAOYSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid
CID 62344122
2-(3-phenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
CID 4021995
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
CID 77076186
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide
CID 149197882
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate
CID 174678809
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid
CID 77037208
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
N-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 652836

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid (CID 76940722) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid is O=C(O)C=CCN1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid?
The InChIKey is YFSQISMHRUDNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(16)6-3-8-14-9-7-11-4-1-2-5-12(11)10-14/h1-6H,7-10H2,(H,15,16).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid?
4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid has a molecular weight of 217.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid is sourced from PubChem (CID 76940722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).