2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide

C14H14IN3O — CID 102552513

IUPAC2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
SMILESCC[n+]1cccc(-c2nc3cc(N)ccc3o2)c1.[I-]
InChIInChI=1S/C14H14N3O.HI/c1-2-17-7-3-4-10(9-17)14-16-12-8-11(15)5-6-13(12)18-14;/h3-9H,2,15H2,1H3;1H/q+1;/p-1
InChIKeyZJXWZDSFEJCNIY-UHFFFAOYSA-M
MW367.19 g/mol
LogP-0.61
Rot. Bonds2

About 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide

2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide (PubChem CID 102552513) has the molecular formula C14H14IN3O and a molecular weight of 367.19 g/mol. Its IUPAC name is 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide.

Molecular Properties

Compound Name2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
PubChem CID102552513
Molecular FormulaC14H14IN3O
Molecular Weight367.19 g/mol
Exact Mass367.02
IUPAC Name2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
SMILESCC[n+]1cccc(-c2nc3cc(N)ccc3o2)c1.[I-]
InChIInChI=1S/C14H14N3O.HI/c1-2-17-7-3-4-10(9-17)14-16-12-8-11(15)5-6-13(12)18-14;/h3-9H,2,15H2,1H3;1H/q+1;/p-1
InChIKeyZJXWZDSFEJCNIY-UHFFFAOYSA-M
XLogP-0.61
TPSA55.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide
CID 102552383
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
CID 100817982
2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552511
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-6-amine
CID 100817959
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide
CID 91680173
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide
CID 102552397
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide
CID 91680179

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide?
The IUPAC name of 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide (CID 102552513) is 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide.
What is the SMILES notation for 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide?
The canonical SMILES for 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide is CC[n+]1cccc(-c2nc3cc(N)ccc3o2)c1.[I-].
What is the InChIKey of 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide?
The InChIKey is ZJXWZDSFEJCNIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N3O.HI/c1-2-17-7-3-4-10(9-17)14-16-12-8-11(15)5-6-13(12)18-14;/h3-9H,2,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide?
2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide has a molecular weight of 367.19 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide is sourced from PubChem (CID 102552513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).