6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C11H13NO3 — CID 70073886

IUPAC6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(CO)ccc2CN1
InChIInChI=1S/C11H13NO3/c13-6-7-1-2-8-5-12-10(11(14)15)4-9(8)3-7/h1-3,10,12-13H,4-6H2,(H,14,15)
InChIKeyJGNYRZIHGKTREP-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.28
Rot. Bonds2

About 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 70073886) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID70073886
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(CO)ccc2CN1
InChIInChI=1S/C11H13NO3/c13-6-7-1-2-8-5-12-10(11(14)15)4-9(8)3-7/h1-3,10,12-13H,4-6H2,(H,14,15)
InChIKeyJGNYRZIHGKTREP-UHFFFAOYSA-N
XLogP0.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 70073886) is 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(CO)ccc2CN1.
What is the InChIKey of 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is JGNYRZIHGKTREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-6-7-1-2-8-5-12-10(11(14)15)4-9(8)3-7/h1-3,10,12-13H,4-6H2,(H,14,15).
What are the key properties of 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 70073886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).