3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid

C13H8N2O3 — CID 104504438

IUPAC3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cncc3ccccc23)no1
InChIInChI=1S/C13H8N2O3/c16-13(17)12-5-11(15-18-12)10-7-14-6-8-3-1-2-4-9(8)10/h1-7H,(H,16,17)
InChIKeyBVQKUAYDSTZYNH-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.59
Rot. Bonds2

About 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid

3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid (PubChem CID 104504438) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
PubChem CID104504438
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cncc3ccccc23)no1
InChIInChI=1S/C13H8N2O3/c16-13(17)12-5-11(15-18-12)10-7-14-6-8-3-1-2-4-9(8)10/h1-7H,(H,16,17)
InChIKeyBVQKUAYDSTZYNH-UHFFFAOYSA-N
XLogP2.59
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117331917
3-(3-methyl-4-pyridinyl)-1,2-oxazole-5-carboxylic acid
CID 127020386
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054
5-isoquinolin-4-ylpyridine-2-carboxylic acid
CID 63938378
3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117361903
3-[2-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453435
3-[2-(4-methyltriazol-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117428609
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506
3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435490

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid (CID 104504438) is 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cncc3ccccc23)no1.
What is the InChIKey of 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid?
The InChIKey is BVQKUAYDSTZYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-13(17)12-5-11(15-18-12)10-7-14-6-8-3-1-2-4-9(8)10/h1-7H,(H,16,17).
What are the key properties of 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid?
3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 104504438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).