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

C11H11NO2 — CID 4737805

IUPAC2-(3,4-dihydroisoquinolin-1-yl)acetic acid
SMILESO=C(O)CC1=NCCc2ccccc21
InChIInChI=1S/C11H11NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4H,5-7H2,(H,13,14)
InChIKeyDHEWATZGVNADNM-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.51
Rot. Bonds2

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

2-(3,4-dihydroisoquinolin-1-yl)acetic acid (PubChem CID 4737805) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(3,4-dihydroisoquinolin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydroisoquinolin-1-yl)acetic acid
PubChem CID4737805
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(3,4-dihydroisoquinolin-1-yl)acetic acid
SMILESO=C(O)CC1=NCCc2ccccc21
InChIInChI=1S/C11H11NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4H,5-7H2,(H,13,14)
InChIKeyDHEWATZGVNADNM-UHFFFAOYSA-N
XLogP1.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.51
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)acetic acid?
The IUPAC name of 2-(3,4-dihydroisoquinolin-1-yl)acetic acid (CID 4737805) is 2-(3,4-dihydroisoquinolin-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dihydroisoquinolin-1-yl)acetic acid?
The canonical SMILES for 2-(3,4-dihydroisoquinolin-1-yl)acetic acid is O=C(O)CC1=NCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydroisoquinolin-1-yl)acetic acid?
The InChIKey is DHEWATZGVNADNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4H,5-7H2,(H,13,14).
What are the key properties of 2-(3,4-dihydroisoquinolin-1-yl)acetic acid?
2-(3,4-dihydroisoquinolin-1-yl)acetic acid has a molecular weight of 189.21 g/mol, XLogP of 1.51, 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)acetic acid is sourced from PubChem (CID 4737805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).