5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide

C14H12ClIN2O — CID 102552383

IUPAC5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide
SMILESCC[n+]1cccc(-c2nc3cc(Cl)ccc3o2)c1.[I-]
InChIInChI=1S/C14H12ClN2O.HI/c1-2-17-7-3-4-10(9-17)14-16-12-8-11(15)5-6-13(12)18-14;/h3-9H,2H2,1H3;1H/q+1;/p-1
InChIKeyQTYXMOKKVRBHFQ-UHFFFAOYSA-M
MW386.62 g/mol
LogP0.46
Rot. Bonds2

About 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide

5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide (PubChem CID 102552383) has the molecular formula C14H12ClIN2O and a molecular weight of 386.62 g/mol. Its IUPAC name is 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide.

Molecular Properties

Compound Name5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide
PubChem CID102552383
Molecular FormulaC14H12ClIN2O
Molecular Weight386.62 g/mol
Exact Mass385.97
IUPAC Name5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide
SMILESCC[n+]1cccc(-c2nc3cc(Cl)ccc3o2)c1.[I-]
InChIInChI=1S/C14H12ClN2O.HI/c1-2-17-7-3-4-10(9-17)14-16-12-8-11(15)5-6-13(12)18-14;/h3-9H,2H2,1H3;1H/q+1;/p-1
InChIKeyQTYXMOKKVRBHFQ-UHFFFAOYSA-M
XLogP0.46
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.62
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552513
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-methyl-1,3-benzoxazole bromide
CID 91680173
2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole bromide
CID 91680179
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide
CID 102552397
5-chloro-2-(3,5-dimethoxyphenyl)-1,3-benzoxazole
CID 839464
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
CID 100817982
5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677456
2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 91684457

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide?
The IUPAC name of 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide (CID 102552383) is 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide.
What is the SMILES notation for 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide?
The canonical SMILES for 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide is CC[n+]1cccc(-c2nc3cc(Cl)ccc3o2)c1.[I-].
What is the InChIKey of 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide?
The InChIKey is QTYXMOKKVRBHFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12ClN2O.HI/c1-2-17-7-3-4-10(9-17)14-16-12-8-11(15)5-6-13(12)18-14;/h3-9H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide?
5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide has a molecular weight of 386.62 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide is sourced from PubChem (CID 102552383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).