4-(1-adamantyl)-3-nitro-1,2-oxazole

C13H16N2O3 — CID 91738520

IUPAC4-(1-adamantyl)-3-nitro-1,2-oxazole
SMILESO=[N+]([O-])c1nocc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H16N2O3/c16-15(17)12-11(7-18-14-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2
InChIKeyQTTAUKNINVQJKZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.05
Rot. Bonds2

About 4-(1-adamantyl)-3-nitro-1,2-oxazole

4-(1-adamantyl)-3-nitro-1,2-oxazole (PubChem CID 91738520) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(1-adamantyl)-3-nitro-1,2-oxazole.

Molecular Properties

Compound Name4-(1-adamantyl)-3-nitro-1,2-oxazole
PubChem CID91738520
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-(1-adamantyl)-3-nitro-1,2-oxazole
SMILESO=[N+]([O-])c1nocc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H16N2O3/c16-15(17)12-11(7-18-14-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2
InChIKeyQTTAUKNINVQJKZ-UHFFFAOYSA-N
XLogP3.05
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.05
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 4-(1-adamantyl)-3-nitro-1,2-oxazole?
The IUPAC name of 4-(1-adamantyl)-3-nitro-1,2-oxazole (CID 91738520) is 4-(1-adamantyl)-3-nitro-1,2-oxazole.
What is the SMILES notation for 4-(1-adamantyl)-3-nitro-1,2-oxazole?
The canonical SMILES for 4-(1-adamantyl)-3-nitro-1,2-oxazole is O=[N+]([O-])c1nocc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-3-nitro-1,2-oxazole?
The InChIKey is QTTAUKNINVQJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-15(17)12-11(7-18-14-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2.
What are the key properties of 4-(1-adamantyl)-3-nitro-1,2-oxazole?
4-(1-adamantyl)-3-nitro-1,2-oxazole has a molecular weight of 248.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-3-nitro-1,2-oxazole is sourced from PubChem (CID 91738520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).