2-isoquinolin-4-ylbutanoic acid

C13H13NO2 — CID 63940915

IUPAC2-isoquinolin-4-ylbutanoic acid
SMILESCCC(C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C13H13NO2/c1-2-10(13(15)16)12-8-14-7-9-5-3-4-6-11(9)12/h3-8,10H,2H2,1H3,(H,15,16)
InChIKeyHFARMLNIXGYMCA-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.81
Rot. Bonds3

About 2-isoquinolin-4-ylbutanoic acid

2-isoquinolin-4-ylbutanoic acid (PubChem CID 63940915) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-isoquinolin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-isoquinolin-4-ylbutanoic acid
PubChem CID63940915
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-isoquinolin-4-ylbutanoic acid
SMILESCCC(C(=O)O)c1cncc2ccccc12
InChIInChI=1S/C13H13NO2/c1-2-10(13(15)16)12-8-14-7-9-5-3-4-6-11(9)12/h3-8,10H,2H2,1H3,(H,15,16)
InChIKeyHFARMLNIXGYMCA-UHFFFAOYSA-N
XLogP2.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-isoquinolin-4-yl-2-(propylamino)acetic acid
CID 104504256
2-(3-aminonaphthalen-1-yl)butanoic acid
CID 67115585
2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid
CID 104504257
ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
CID 104505059
2-ethyl-1-isoquinolin-4-ylbutan-1-amine
CID 115856307
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
3-isoquinolin-4-yl-2-phenylpropanoic acid
CID 81008724
(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504331
1-isoquinolin-4-ylpentan-1-ol
CID 63938213
methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325
(2-ethyl-1-isoquinolin-4-ylbutyl)hydrazine
CID 105306338
isoquinolin-4-yl-(2-propylpyrazol-3-yl)methanol
CID 104504645

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-ylbutanoic acid?
The IUPAC name of 2-isoquinolin-4-ylbutanoic acid (CID 63940915) is 2-isoquinolin-4-ylbutanoic acid.
What is the SMILES notation for 2-isoquinolin-4-ylbutanoic acid?
The canonical SMILES for 2-isoquinolin-4-ylbutanoic acid is CCC(C(=O)O)c1cncc2ccccc12.
What is the InChIKey of 2-isoquinolin-4-ylbutanoic acid?
The InChIKey is HFARMLNIXGYMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-10(13(15)16)12-8-14-7-9-5-3-4-6-11(9)12/h3-8,10H,2H2,1H3,(H,15,16).
What are the key properties of 2-isoquinolin-4-ylbutanoic acid?
2-isoquinolin-4-ylbutanoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-ylbutanoic acid is sourced from PubChem (CID 63940915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).