2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C13H14N2O2 — CID 65260527

IUPAC2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C#N)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C13H14N2O2/c1-9(6-14)15-7-10-4-2-3-5-11(10)12(8-15)13(16)17/h2-5,9,12H,7-8H2,1H3,(H,16,17)
InChIKeyGBIIVSMYTNUTSJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.58
Rot. Bonds2

About 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260527) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260527
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C#N)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C13H14N2O2/c1-9(6-14)15-7-10-4-2-3-5-11(10)12(8-15)13(16)17/h2-5,9,12H,7-8H2,1H3,(H,16,17)
InChIKeyGBIIVSMYTNUTSJ-UHFFFAOYSA-N
XLogP1.58
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260489
2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260571
2-(3-propan-2-ylcyclobutyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103565190
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106727569
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104553147
2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260864
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
CID 130118823

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260527) is 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC(C#N)N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is GBIIVSMYTNUTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(6-14)15-7-10-4-2-3-5-11(10)12(8-15)13(16)17/h2-5,9,12H,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).