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

C13H15NO3 — CID 2933228

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15NO3/c15-12(5-6-13(16)17)14-8-7-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2,(H,16,17)
InChIKeyCFMQMUKMSANQMT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.44
Rot. Bonds3

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

4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid (PubChem CID 2933228) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
PubChem CID2933228
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15NO3/c15-12(5-6-13(16)17)14-8-7-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2,(H,16,17)
InChIKeyCFMQMUKMSANQMT-UHFFFAOYSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid (CID 2933228) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
The InChIKey is CFMQMUKMSANQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12(5-6-13(16)17)14-8-7-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2,(H,16,17).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.44, 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)-4-oxobutanoic acid is sourced from PubChem (CID 2933228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).