2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid

C11H12ClNO2 — CID 105483472

IUPAC2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
SMILESO=C(O)CC1Cc2ccc(Cl)cc2CN1
InChIInChI=1S/C11H12ClNO2/c12-9-2-1-7-4-10(5-11(14)15)13-6-8(7)3-9/h1-3,10,13H,4-6H2,(H,14,15)
InChIKeyLFNUGIQXSMTEDY-UHFFFAOYSA-N
MW225.67 g/mol
LogP1.83
Rot. Bonds2

About 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid

2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid (PubChem CID 105483472) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
PubChem CID105483472
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid
SMILESO=C(O)CC1Cc2ccc(Cl)cc2CN1
InChIInChI=1S/C11H12ClNO2/c12-9-2-1-7-4-10(5-11(14)15)13-6-8(7)3-9/h1-3,10,13H,4-6H2,(H,14,15)
InChIKeyLFNUGIQXSMTEDY-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid?
The IUPAC name of 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid (CID 105483472) is 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid?
The canonical SMILES for 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid is O=C(O)CC1Cc2ccc(Cl)cc2CN1.
What is the InChIKey of 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid?
The InChIKey is LFNUGIQXSMTEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-9-2-1-7-4-10(5-11(14)15)13-6-8(7)3-9/h1-3,10,13H,4-6H2,(H,14,15).
What are the key properties of 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid?
2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid has a molecular weight of 225.67 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid is sourced from PubChem (CID 105483472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).