2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid

C15H17NO2 — CID 87827186

IUPAC2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid
SMILESO=C(O)CC1NCCC2=CC=CC3=CC=CCC321
InChIInChI=1S/C15H17NO2/c17-14(18)10-13-15-8-2-1-4-11(15)5-3-6-12(15)7-9-16-13/h1-6,13,16H,7-10H2,(H,17,18)
InChIKeyONIXYDSZUSINBE-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.19
Rot. Bonds2

About 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid

2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid (PubChem CID 87827186) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid
PubChem CID87827186
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid
SMILESO=C(O)CC1NCCC2=CC=CC3=CC=CCC321
InChIInChI=1S/C15H17NO2/c17-14(18)10-13-15-8-2-1-4-11(15)5-3-6-12(15)7-9-16-13/h1-6,13,16H,7-10H2,(H,17,18)
InChIKeyONIXYDSZUSINBE-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid?
The IUPAC name of 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid (CID 87827186) is 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid.
What is the SMILES notation for 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid?
The canonical SMILES for 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid is O=C(O)CC1NCCC2=CC=CC3=CC=CCC321.
What is the InChIKey of 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid?
The InChIKey is ONIXYDSZUSINBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c17-14(18)10-13-15-8-2-1-4-11(15)5-3-6-12(15)7-9-16-13/h1-6,13,16H,7-10H2,(H,17,18).
What are the key properties of 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid?
2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid has a molecular weight of 243.31 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,11-tetrahydro-1H-benzo[i]isoquinolin-1-yl)acetic acid is sourced from PubChem (CID 87827186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).