(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide

C10H14BrNO2 — CID 6419979

IUPAC(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
SMILESBr.C[C@@H]1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C10H13NO2.BrH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H/t6-;/m0./s1
InChIKeyOGMGXKJQIOUTTB-RGMNGODLSA-N
MW260.13 g/mol
LogP1.88
Rot. Bonds

About (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide

(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide (PubChem CID 6419979) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide.

Molecular Properties

Compound Name(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
PubChem CID6419979
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
SMILESBr.C[C@@H]1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C10H13NO2.BrH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H/t6-;/m0./s1
InChIKeyOGMGXKJQIOUTTB-RGMNGODLSA-N
XLogP1.88
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The IUPAC name of (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide (CID 6419979) is (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide.
What is the SMILES notation for (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The canonical SMILES for (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide is Br.C[C@@H]1NCCc2cc(O)c(O)cc21.
What is the InChIKey of (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The InChIKey is OGMGXKJQIOUTTB-RGMNGODLSA-N. The full InChI is InChI=1S/C10H13NO2.BrH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H/t6-;/m0./s1.
What are the key properties of (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide has a molecular weight of 260.13 g/mol, XLogP of 1.88, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide is sourced from PubChem (CID 6419979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).