3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid

C12H13NO2 — CID 169460589

IUPAC3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C12H13NO2/c14-12(15)4-2-9-1-3-10-5-6-13-8-11(10)7-9/h1-4,7,13H,5-6,8H2,(H,14,15)
InChIKeyUMHIHWFAICBTRI-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.43
Rot. Bonds2

About 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid

3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid (PubChem CID 169460589) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
PubChem CID169460589
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C12H13NO2/c14-12(15)4-2-9-1-3-10-5-6-13-8-11(10)7-9/h1-4,7,13H,5-6,8H2,(H,14,15)
InChIKeyUMHIHWFAICBTRI-UHFFFAOYSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid?
The IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid (CID 169460589) is 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)CNCC2.
What is the InChIKey of 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid?
The InChIKey is UMHIHWFAICBTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-12(15)4-2-9-1-3-10-5-6-13-8-11(10)7-9/h1-4,7,13H,5-6,8H2,(H,14,15).
What are the key properties of 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid?
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid is sourced from PubChem (CID 169460589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).