6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C10H11NO5 — CID 13406824

IUPAC6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)c(O)c2CN1
InChIInChI=1S/C10H11NO5/c12-7-2-4-1-6(10(15)16)11-3-5(4)8(13)9(7)14/h2,6,11-14H,1,3H2,(H,15,16)
InChIKeyWHBSBHYBVNVORL-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.10
Rot. Bonds1

About 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 13406824) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID13406824
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)c(O)c2CN1
InChIInChI=1S/C10H11NO5/c12-7-2-4-1-6(10(15)16)11-3-5(4)8(13)9(7)14/h2,6,11-14H,1,3H2,(H,15,16)
InChIKeyWHBSBHYBVNVORL-UHFFFAOYSA-N
XLogP-0.10
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 13406824) is 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(O)c(O)c(O)c2CN1.
What is the InChIKey of 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is WHBSBHYBVNVORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c12-7-2-4-1-6(10(15)16)11-3-5(4)8(13)9(7)14/h2,6,11-14H,1,3H2,(H,15,16).
What are the key properties of 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 225.20 g/mol, XLogP of -0.10, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 13406824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).