2-(1-methylisoquinolin-5-yl)propanoic acid

C13H13NO2 — CID 58093528

IUPAC2-(1-methylisoquinolin-5-yl)propanoic acid
SMILESCc1nccc2c(C(C)C(=O)O)cccc12
InChIInChI=1S/C13H13NO2/c1-8(13(15)16)10-4-3-5-11-9(2)14-7-6-12(10)11/h3-8H,1-2H3,(H,15,16)
InChIKeyLZYONNHUYJVYGJ-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.73
Rot. Bonds2

About 2-(1-methylisoquinolin-5-yl)propanoic acid

2-(1-methylisoquinolin-5-yl)propanoic acid (PubChem CID 58093528) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(1-methylisoquinolin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(1-methylisoquinolin-5-yl)propanoic acid
PubChem CID58093528
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-(1-methylisoquinolin-5-yl)propanoic acid
SMILESCc1nccc2c(C(C)C(=O)O)cccc12
InChIInChI=1S/C13H13NO2/c1-8(13(15)16)10-4-3-5-11-9(2)14-7-6-12(10)11/h3-8H,1-2H3,(H,15,16)
InChIKeyLZYONNHUYJVYGJ-UHFFFAOYSA-N
XLogP2.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-cyclohexylisoquinolin-5-yl)propanoic acid
CID 20533890
2-quinolin-4-ylpropanoic acid
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CID 20533883
2-(5-phenylnaphthalen-1-yl)propanoic acid
CID 21450414
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572
2-anthracen-1-ylpropanoic acid
CID 57031488
2-(1-propan-2-ylindazol-4-yl)propanoic acid
CID 84726671
2-(3-methyl-2,1-benzoxazol-4-yl)propanoic acid
CID 105457076
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
2-(2-ethoxy-3-formylphenyl)propanoic acid
CID 134658416
(2S)-2-(7-hydroxynaphthalen-1-yl)propanoic acid
CID 124560296

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylisoquinolin-5-yl)propanoic acid?
The IUPAC name of 2-(1-methylisoquinolin-5-yl)propanoic acid (CID 58093528) is 2-(1-methylisoquinolin-5-yl)propanoic acid.
What is the SMILES notation for 2-(1-methylisoquinolin-5-yl)propanoic acid?
The canonical SMILES for 2-(1-methylisoquinolin-5-yl)propanoic acid is Cc1nccc2c(C(C)C(=O)O)cccc12.
What is the InChIKey of 2-(1-methylisoquinolin-5-yl)propanoic acid?
The InChIKey is LZYONNHUYJVYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8(13(15)16)10-4-3-5-11-9(2)14-7-6-12(10)11/h3-8H,1-2H3,(H,15,16).
What are the key properties of 2-(1-methylisoquinolin-5-yl)propanoic acid?
2-(1-methylisoquinolin-5-yl)propanoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylisoquinolin-5-yl)propanoic acid is sourced from PubChem (CID 58093528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).