3-nitro-4-phenyl-1,2-oxazole

C9H6N2O3 — CID 14971749

IUPAC3-nitro-4-phenyl-1,2-oxazole
SMILESO=[N+]([O-])c1nocc1-c1ccccc1
InChIInChI=1S/C9H6N2O3/c12-11(13)9-8(6-14-10-9)7-4-2-1-3-5-7/h1-6H
InChIKeyXPGCMCZUYKDNBZ-UHFFFAOYSA-N
MW190.16 g/mol
LogP2.25
Rot. Bonds2

About 3-nitro-4-phenyl-1,2-oxazole

3-nitro-4-phenyl-1,2-oxazole (PubChem CID 14971749) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3-nitro-4-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-nitro-4-phenyl-1,2-oxazole
PubChem CID14971749
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name3-nitro-4-phenyl-1,2-oxazole
SMILESO=[N+]([O-])c1nocc1-c1ccccc1
InChIInChI=1S/C9H6N2O3/c12-11(13)9-8(6-14-10-9)7-4-2-1-3-5-7/h1-6H
InChIKeyXPGCMCZUYKDNBZ-UHFFFAOYSA-N
XLogP2.25
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-nitro-4-phenyl-1,2-oxazole?
The IUPAC name of 3-nitro-4-phenyl-1,2-oxazole (CID 14971749) is 3-nitro-4-phenyl-1,2-oxazole.
What is the SMILES notation for 3-nitro-4-phenyl-1,2-oxazole?
The canonical SMILES for 3-nitro-4-phenyl-1,2-oxazole is O=[N+]([O-])c1nocc1-c1ccccc1.
What is the InChIKey of 3-nitro-4-phenyl-1,2-oxazole?
The InChIKey is XPGCMCZUYKDNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-11(13)9-8(6-14-10-9)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 3-nitro-4-phenyl-1,2-oxazole?
3-nitro-4-phenyl-1,2-oxazole has a molecular weight of 190.16 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-phenyl-1,2-oxazole is sourced from PubChem (CID 14971749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).