3,5-dihydro-1H-isoquinoline-2-carboxylic acid

C10H11NO2 — CID 69469866

IUPAC3,5-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CC=C2CC=CC=C2C1
InChIInChI=1S/C10H11NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4-5H,3,6-7H2,(H,12,13)
InChIKeyUXQUVNGOYOURCL-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.79
Rot. Bonds

About 3,5-dihydro-1H-isoquinoline-2-carboxylic acid

3,5-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 69469866) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3,5-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID69469866
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3,5-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CC=C2CC=CC=C2C1
InChIInChI=1S/C10H11NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4-5H,3,6-7H2,(H,12,13)
InChIKeyUXQUVNGOYOURCL-UHFFFAOYSA-N
XLogP1.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3,5-dihydro-1H-isoquinoline-2-carboxylic acid (CID 69469866) is 3,5-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3,5-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3,5-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CC=C2CC=CC=C2C1.
What is the InChIKey of 3,5-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is UXQUVNGOYOURCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-10(13)11-6-5-8-3-1-2-4-9(8)7-11/h1-2,4-5H,3,6-7H2,(H,12,13).
What are the key properties of 3,5-dihydro-1H-isoquinoline-2-carboxylic acid?
3,5-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 177.20 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 69469866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).