2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate

C12H8ClN3O7 — CID 139225257

IUPAC2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate
SMILESO=[N+]([O-])c1ccc(-c2c[n+]3cccnc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H8N3O3.ClHO4/c16-15(17)10-4-2-9(3-5-10)11-8-14-7-1-6-13-12(14)18-11;2-1(3,4)5/h1-8H;(H,2,3,4,5)/q+1;/p-1
InChIKeyDMLGFLFBDXMWJL-UHFFFAOYSA-M
MW341.66 g/mol
LogP-2.77
Rot. Bonds2

About 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate

2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate (PubChem CID 139225257) has the molecular formula C12H8ClN3O7 and a molecular weight of 341.66 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate.

Molecular Properties

Compound Name2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate
PubChem CID139225257
Molecular FormulaC12H8ClN3O7
Molecular Weight341.66 g/mol
Exact Mass341.01
IUPAC Name2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate
SMILESO=[N+]([O-])c1ccc(-c2c[n+]3cccnc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H8N3O3.ClHO4/c16-15(17)10-4-2-9(3-5-10)11-8-14-7-1-6-13-12(14)18-11;2-1(3,4)5/h1-8H;(H,2,3,4,5)/q+1;/p-1
InChIKeyDMLGFLFBDXMWJL-UHFFFAOYSA-M
XLogP-2.77
TPSA165.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.66
LogP ≤ 5-2.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium
CID 4074899
5-chloro-2-(4-nitrophenyl)furo[3,2-h]quinoline
CID 71769729
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium
CID 820943
5-(4-nitrophenyl)-3-pyrimidin-2-yl-1,3,4-oxadiazol-2-one
CID 171618734
3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine
CID 134693588
2-(4-nitrophenyl)-1-benzofuran
CID 638459
5-(4-nitrophenyl)-3H-1,3-oxazol-2-one
CID 822133
4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde
CID 76851670
5-methoxy-2-(4-nitrophenyl)-1,3-oxazole
CID 11252973
5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine
CID 12707557
1-hydroxy-4-(4-nitrophenyl)pyridin-1-ium
CID 23422057

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate?
The IUPAC name of 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate (CID 139225257) is 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate.
What is the SMILES notation for 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate?
The canonical SMILES for 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate is O=[N+]([O-])c1ccc(-c2c[n+]3cccnc3o2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate?
The InChIKey is DMLGFLFBDXMWJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8N3O3.ClHO4/c16-15(17)10-4-2-9(3-5-10)11-8-14-7-1-6-13-12(14)18-11;2-1(3,4)5/h1-8H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate?
2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate has a molecular weight of 341.66 g/mol, XLogP of -2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate is sourced from PubChem (CID 139225257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).