3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid

C16H13Cl2NO2 — CID 82583397

IUPAC3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc(Cl)c(Cl)c3c2CNCC3)c1
InChIInChI=1S/C16H13Cl2NO2/c17-14-7-12(9-2-1-3-10(6-9)16(20)21)13-8-19-5-4-11(13)15(14)18/h1-3,6-7,19H,4-5,8H2,(H,20,21)
InChIKeyHSGJRRDZOPNQOI-UHFFFAOYSA-N
MW322.19 g/mol
LogP4.00
Rot. Bonds2

About 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid

3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid (PubChem CID 82583397) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid.

Molecular Properties

Compound Name3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid
PubChem CID82583397
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc(Cl)c(Cl)c3c2CNCC3)c1
InChIInChI=1S/C16H13Cl2NO2/c17-14-7-12(9-2-1-3-10(6-9)16(20)21)13-8-19-5-4-11(13)15(14)18/h1-3,6-7,19H,4-5,8H2,(H,20,21)
InChIKeyHSGJRRDZOPNQOI-UHFFFAOYSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid?
The IUPAC name of 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid (CID 82583397) is 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid.
What is the SMILES notation for 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid?
The canonical SMILES for 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid is O=C(O)c1cccc(-c2cc(Cl)c(Cl)c3c2CNCC3)c1.
What is the InChIKey of 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid?
The InChIKey is HSGJRRDZOPNQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c17-14-7-12(9-2-1-3-10(6-9)16(20)21)13-8-19-5-4-11(13)15(14)18/h1-3,6-7,19H,4-5,8H2,(H,20,21).
What are the key properties of 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid?
3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid has a molecular weight of 322.19 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid is sourced from PubChem (CID 82583397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).