3,4-dihydroisoquinoline-1,3-dicarboxylic acid

C11H9NO4 — CID 134986886

IUPAC3,4-dihydroisoquinoline-1,3-dicarboxylic acid
SMILESO=C(O)C1=NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C11H9NO4/c13-10(14)8-5-6-3-1-2-4-7(6)9(12-8)11(15)16/h1-4,8H,5H2,(H,13,14)(H,15,16)
InChIKeyMMCYYRXXWVSKIT-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.57
Rot. Bonds2

About 3,4-dihydroisoquinoline-1,3-dicarboxylic acid

3,4-dihydroisoquinoline-1,3-dicarboxylic acid (PubChem CID 134986886) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3,4-dihydroisoquinoline-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dihydroisoquinoline-1,3-dicarboxylic acid
PubChem CID134986886
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name3,4-dihydroisoquinoline-1,3-dicarboxylic acid
SMILESO=C(O)C1=NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C11H9NO4/c13-10(14)8-5-6-3-1-2-4-7(6)9(12-8)11(15)16/h1-4,8H,5H2,(H,13,14)(H,15,16)
InChIKeyMMCYYRXXWVSKIT-UHFFFAOYSA-N
XLogP0.57
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid
CID 174953425
4-phenyl-1,2-dihydronaphthalene-2-carboxylic acid
CID 24972595
2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
CID 87577811
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
disodium;2,3-dihydro-1H-indene-2-carboxylic acid;hydride
CID 173251406
(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid
CID 51659728
1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid
CID 18457640
bis(3,4-dihydroisoquinolin-1-yl)methanone
CID 174753154
2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 21427203
(4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 6946915
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320
(4R)-2-(1-hydroxy-3-oxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135958671

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinoline-1,3-dicarboxylic acid?
The IUPAC name of 3,4-dihydroisoquinoline-1,3-dicarboxylic acid (CID 134986886) is 3,4-dihydroisoquinoline-1,3-dicarboxylic acid.
What is the SMILES notation for 3,4-dihydroisoquinoline-1,3-dicarboxylic acid?
The canonical SMILES for 3,4-dihydroisoquinoline-1,3-dicarboxylic acid is O=C(O)C1=NC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 3,4-dihydroisoquinoline-1,3-dicarboxylic acid?
The InChIKey is MMCYYRXXWVSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-10(14)8-5-6-3-1-2-4-7(6)9(12-8)11(15)16/h1-4,8H,5H2,(H,13,14)(H,15,16).
What are the key properties of 3,4-dihydroisoquinoline-1,3-dicarboxylic acid?
3,4-dihydroisoquinoline-1,3-dicarboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinoline-1,3-dicarboxylic acid is sourced from PubChem (CID 134986886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).