5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid

C10H10ClNO2 — CID 165443771

IUPAC5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c1CNCC2
InChIInChI=1S/C10H10ClNO2/c11-9-2-1-7(10(13)14)8-5-12-4-3-6(8)9/h1-2,12H,3-5H2,(H,13,14)
InChIKeyOEHLRFMXOPMPAU-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.68
Rot. Bonds1

About 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid

5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid (PubChem CID 165443771) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
PubChem CID165443771
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc(Cl)c2c1CNCC2
InChIInChI=1S/C10H10ClNO2/c11-9-2-1-7(10(13)14)8-5-12-4-3-6(8)9/h1-2,12H,3-5H2,(H,13,14)
InChIKeyOEHLRFMXOPMPAU-UHFFFAOYSA-N
XLogP1.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid?
The IUPAC name of 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid (CID 165443771) is 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid.
What is the SMILES notation for 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid?
The canonical SMILES for 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid is O=C(O)c1ccc(Cl)c2c1CNCC2.
What is the InChIKey of 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid?
The InChIKey is OEHLRFMXOPMPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-9-2-1-7(10(13)14)8-5-12-4-3-6(8)9/h1-2,12H,3-5H2,(H,13,14).
What are the key properties of 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid?
5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid has a molecular weight of 211.65 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid is sourced from PubChem (CID 165443771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).