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

C10H10ClNO2 — CID 170902958

IUPAC8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1CNCc2c(Cl)cccc21
InChIInChI=1S/C10H10ClNO2/c11-9-3-1-2-6-7(9)4-12-5-8(6)10(13)14/h1-3,8,12H,4-5H2,(H,13,14)
InChIKeyWFWDVWJNCHUHOF-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.61
Rot. Bonds1

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

8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid (PubChem CID 170902958) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
PubChem CID170902958
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1CNCc2c(Cl)cccc21
InChIInChI=1S/C10H10ClNO2/c11-9-3-1-2-6-7(9)4-12-5-8(6)10(13)14/h1-3,8,12H,4-5H2,(H,13,14)
InChIKeyWFWDVWJNCHUHOF-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid?
The IUPAC name of 8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid (CID 170902958) is 8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid is O=C(O)C1CNCc2c(Cl)cccc21.
What is the InChIKey of 8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid?
The InChIKey is WFWDVWJNCHUHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-9-3-1-2-6-7(9)4-12-5-8(6)10(13)14/h1-3,8,12H,4-5H2,(H,13,14).
What are the key properties of 8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid?
8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid has a molecular weight of 211.65 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 170902958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).