5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine

C12H6ClN3O3 — CID 89406475

IUPAC5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(Cl)nc3o2)cc1
InChIInChI=1S/C12H6ClN3O3/c13-10-6-5-9-12(15-10)19-11(14-9)7-1-3-8(4-2-7)16(17)18/h1-6H
InChIKeyHQMWRNYQURGBNP-UHFFFAOYSA-N
MW275.65 g/mol
LogP3.45
Rot. Bonds2

About 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine

5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 89406475) has the molecular formula C12H6ClN3O3 and a molecular weight of 275.65 g/mol. Its IUPAC name is 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
PubChem CID89406475
Molecular FormulaC12H6ClN3O3
Molecular Weight275.65 g/mol
Exact Mass275.01
IUPAC Name5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESO=[N+]([O-])c1ccc(-c2nc3ccc(Cl)nc3o2)cc1
InChIInChI=1S/C12H6ClN3O3/c13-10-6-5-9-12(15-10)19-11(14-9)7-1-3-8(4-2-7)16(17)18/h1-6H
InChIKeyHQMWRNYQURGBNP-UHFFFAOYSA-N
XLogP3.45
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.65
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062
5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine;2-(4-chlorophenyl)-5-pyrrolidin-1-yl-[1,3]oxazolo[5,4-b]pyridine;methane
CID 159452548
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
5-chloro-2-phenyl-[1,3]oxazolo[5,4-b]pyridine;2-phenyl-5-piperidin-1-yl-[1,3]oxazolo[5,4-b]pyridine
CID 161077471
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
2-(3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 14401275
3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
N-benzyl-2-(4-chlorophenyl)-N-methyl-[1,3]oxazolo[5,4-b]pyridin-5-amine;5-chloro-2-(4-chlorophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 157162551
N-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 1317928

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine (CID 89406475) is 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine is O=[N+]([O-])c1ccc(-c2nc3ccc(Cl)nc3o2)cc1.
What is the InChIKey of 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is HQMWRNYQURGBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O3/c13-10-6-5-9-12(15-10)19-11(14-9)7-1-3-8(4-2-7)16(17)18/h1-6H.
What are the key properties of 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine?
5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 275.65 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 89406475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).