2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole

C14H12N3O3+ — CID 100817969

IUPAC2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
SMILESCC[n+]1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1
InChIInChI=1S/C14H12N3O3/c1-2-16-7-3-4-10(9-16)14-15-12-6-5-11(17(18)19)8-13(12)20-14/h3-9H,2H2,1H3/q+1
InChIKeyLJHJWIUPQVQKLD-UHFFFAOYSA-N
MW270.27 g/mol
LogP2.71
Rot. Bonds3

About 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole

2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole (PubChem CID 100817969) has the molecular formula C14H12N3O3+ and a molecular weight of 270.27 g/mol. Its IUPAC name is 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
PubChem CID100817969
Molecular FormulaC14H12N3O3+
Molecular Weight270.27 g/mol
Exact Mass270.09
IUPAC Name2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
SMILESCC[n+]1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1
InChIInChI=1S/C14H12N3O3/c1-2-16-7-3-4-10(9-16)14-15-12-6-5-11(17(18)19)8-13(12)20-14/h3-9H,2H2,1H3/q+1
InChIKeyLJHJWIUPQVQKLD-UHFFFAOYSA-N
XLogP2.71
TPSA73.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.71
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole (CID 100817969) is 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole is CC[n+]1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1.
What is the InChIKey of 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole?
The InChIKey is LJHJWIUPQVQKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N3O3/c1-2-16-7-3-4-10(9-16)14-15-12-6-5-11(17(18)19)8-13(12)20-14/h3-9H,2H2,1H3/q+1.
What are the key properties of 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole?
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole has a molecular weight of 270.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 100817969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).