1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C10H13NO3 — CID 67158558

IUPAC1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOCC1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C10H13NO3/c12-5-8-7-4-10(14)9(13)3-6(7)1-2-11-8/h3-4,8,11-14H,1-2,5H2
InChIKeyRVWRJAOYAHTMLC-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.28
Rot. Bonds1

About 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 67158558) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID67158558
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOCC1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C10H13NO3/c12-5-8-7-4-10(14)9(13)3-6(7)1-2-11-8/h3-4,8,11-14H,1-2,5H2
InChIKeyRVWRJAOYAHTMLC-UHFFFAOYSA-N
XLogP0.28
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 83365715
(1R)-1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 96972794
(1S)-1-(cyclohexylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96991114
(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 98157851
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 171370606
(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96961625
[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
CID 96993138
(7-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol
CID 83358890
1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
1-[(4-hydroxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 20511257
1,2,3,4-tetrahydroisoquinolin-1-ylmethanol
CID 51358587

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 67158558) is 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is OCC1NCCc2cc(O)c(O)cc21.
What is the InChIKey of 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is RVWRJAOYAHTMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c12-5-8-7-4-10(14)9(13)3-6(7)1-2-11-8/h3-4,8,11-14H,1-2,5H2.
What are the key properties of 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 195.22 g/mol, XLogP of 0.28, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 67158558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).