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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Related Compounds

2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167854687
7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68876412
(2-phosphanyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol
CID 90944777
[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methanol
CID 176702496
5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
CID 143402726
6-(dimethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175419629
2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 166430894
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 68786097
2-[6-(hydroxymethyl)-2,3-dihydroindol-1-yl]acetic acid
CID 121204232
6-(cyclopropylmethylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 122447407

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).