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

C14H17NO2 — CID 77076186

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H17NO2/c1-11(14(16)17)6-8-15-9-7-12-4-2-3-5-13(12)10-15/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeyBSUBVRFHEFEDOU-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.08
Rot. Bonds3

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

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid (PubChem CID 77076186) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
PubChem CID77076186
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H17NO2/c1-11(14(16)17)6-8-15-9-7-12-4-2-3-5-13(12)10-15/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeyBSUBVRFHEFEDOU-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.08
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

4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722
(E)-2-methyl-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-enoic acid
CID 131426699
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
(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-(3-phenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
CID 4021995
N-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;oxalic acid
CID 171154302
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide
CID 149197882
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
N-[2-(3-methylbut-2-enyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
CID 31016479
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
CID 63152667

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid (CID 77076186) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid is CC(=CCN1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid?
The InChIKey is BSUBVRFHEFEDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11(14(16)17)6-8-15-9-7-12-4-2-3-5-13(12)10-15/h2-6H,7-10H2,1H3,(H,16,17).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid has a molecular weight of 231.30 g/mol, XLogP of 2.08, 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)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).