1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid

C12H11NO6 — CID 172790476

IUPAC1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid
SMILESO=C(O)C1NC(C(=O)O)C(C(=O)O)c2ccccc21
InChIInChI=1S/C12H11NO6/c14-10(15)7-5-3-1-2-4-6(5)8(11(16)17)13-9(7)12(18)19/h1-4,7-9,13H,(H,14,15)(H,16,17)(H,18,19)
InChIKeyPMRFVWSSZMHUDN-UHFFFAOYSA-N
MW265.22 g/mol
LogP0.04
Rot. Bonds3

About 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid

1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid (PubChem CID 172790476) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid
PubChem CID172790476
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid
SMILESO=C(O)C1NC(C(=O)O)C(C(=O)O)c2ccccc21
InChIInChI=1S/C12H11NO6/c14-10(15)7-5-3-1-2-4-6(5)8(11(16)17)13-9(7)12(18)19/h1-4,7-9,13H,(H,14,15)(H,16,17)(H,18,19)
InChIKeyPMRFVWSSZMHUDN-UHFFFAOYSA-N
XLogP0.04
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 68765207
3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 140621564
(1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 96722266
4-amino-3-oxo-2,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45089737
3-methyl-2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 142007769
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 21427203
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
CID 83679707
(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
CID 96722457
1,2,3,4,4a,9,9a,10-octahydroacridine-9-carboxylic acid
CID 84694667
16-oxotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 90254178

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid?
The IUPAC name of 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid (CID 172790476) is 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid is O=C(O)C1NC(C(=O)O)C(C(=O)O)c2ccccc21.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid?
The InChIKey is PMRFVWSSZMHUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c14-10(15)7-5-3-1-2-4-6(5)8(11(16)17)13-9(7)12(18)19/h1-4,7-9,13H,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid?
1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid has a molecular weight of 265.22 g/mol, XLogP of 0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid is sourced from PubChem (CID 172790476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).