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

C11H13NO3 — CID 118007702

IUPAC6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(CO)ccc2C1
InChIInChI=1S/C11H13NO3/c13-7-8-1-2-10-6-12(11(14)15)4-3-9(10)5-8/h1-2,5,13H,3-4,6-7H2,(H,14,15)
InChIKeyBZPZATCZVAUXSS-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.22
Rot. Bonds1

About 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 118007702) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID118007702
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(CO)ccc2C1
InChIInChI=1S/C11H13NO3/c13-7-8-1-2-10-6-12(11(14)15)4-3-9(10)5-8/h1-2,5,13H,3-4,6-7H2,(H,14,15)
InChIKeyBZPZATCZVAUXSS-UHFFFAOYSA-N
XLogP1.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 118007702) is 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2cc(CO)ccc2C1.
What is the InChIKey of 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is BZPZATCZVAUXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-7-8-1-2-10-6-12(11(14)15)4-3-9(10)5-8/h1-2,5,13H,3-4,6-7H2,(H,14,15).
What are the key properties of 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 118007702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).