2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol

C17H10N4O4 — CID 135429372

IUPAC2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2nc(-c3nccc4ccccc34)no2)c1
InChIInChI=1S/C17H10N4O4/c22-14-6-5-11(21(23)24)9-13(14)17-19-16(20-25-17)15-12-4-2-1-3-10(12)7-8-18-15/h1-9,22H
InChIKeyVEEZJMAHWGJTPG-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.57
Rot. Bonds3

About 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol

2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol (PubChem CID 135429372) has the molecular formula C17H10N4O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol.

Molecular Properties

Compound Name2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol
PubChem CID135429372
Molecular FormulaC17H10N4O4
Molecular Weight334.29 g/mol
Exact Mass334.07
IUPAC Name2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2nc(-c3nccc4ccccc34)no2)c1
InChIInChI=1S/C17H10N4O4/c22-14-6-5-11(21(23)24)9-13(14)17-19-16(20-25-17)15-12-4-2-1-3-10(12)7-8-18-15/h1-9,22H
InChIKeyVEEZJMAHWGJTPG-UHFFFAOYSA-N
XLogP3.57
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol?
The IUPAC name of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol (CID 135429372) is 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol.
What is the SMILES notation for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol?
The canonical SMILES for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(-c2nc(-c3nccc4ccccc34)no2)c1.
What is the InChIKey of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol?
The InChIKey is VEEZJMAHWGJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O4/c22-14-6-5-11(21(23)24)9-13(14)17-19-16(20-25-17)15-12-4-2-1-3-10(12)7-8-18-15/h1-9,22H.
What are the key properties of 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol?
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol has a molecular weight of 334.29 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-nitrophenol is sourced from PubChem (CID 135429372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).