2-(3,4-dihydroisoquinolin-1-yl)benzoic acid

C16H13NO2 — CID 71518066

IUPAC2-(3,4-dihydroisoquinolin-1-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1=NCCc2ccccc21
InChIInChI=1S/C16H13NO2/c18-16(19)14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-17-15/h1-8H,9-10H2,(H,18,19)
InChIKeyCVQXTJUIKOHCOI-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.78
Rot. Bonds2

About 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid

2-(3,4-dihydroisoquinolin-1-yl)benzoic acid (PubChem CID 71518066) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(3,4-dihydroisoquinolin-1-yl)benzoic acid
PubChem CID71518066
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name2-(3,4-dihydroisoquinolin-1-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1=NCCc2ccccc21
InChIInChI=1S/C16H13NO2/c18-16(19)14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-17-15/h1-8H,9-10H2,(H,18,19)
InChIKeyCVQXTJUIKOHCOI-UHFFFAOYSA-N
XLogP2.78
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid?
The IUPAC name of 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid (CID 71518066) is 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid.
What is the SMILES notation for 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid?
The canonical SMILES for 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid is O=C(O)c1ccccc1C1=NCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid?
The InChIKey is CVQXTJUIKOHCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-16(19)14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-17-15/h1-8H,9-10H2,(H,18,19).
What are the key properties of 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid?
2-(3,4-dihydroisoquinolin-1-yl)benzoic acid has a molecular weight of 251.29 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroisoquinolin-1-yl)benzoic acid is sourced from PubChem (CID 71518066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).