2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide

C15H14BrIN2O — CID 102552407

IUPAC2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
SMILESCc1cc(C)c2oc(-c3cc(Br)c[n+](C)c3)nc2c1.[I-]
InChIInChI=1S/C15H14BrN2O.HI/c1-9-4-10(2)14-13(5-9)17-15(19-14)11-6-12(16)8-18(3)7-11;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyNRWVDAQDFAGGOV-UHFFFAOYSA-M
MW445.10 g/mol
LogP0.70
Rot. Bonds1

About 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide

2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide (PubChem CID 102552407) has the molecular formula C15H14BrIN2O and a molecular weight of 445.10 g/mol. Its IUPAC name is 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide.

Molecular Properties

Compound Name2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
PubChem CID102552407
Molecular FormulaC15H14BrIN2O
Molecular Weight445.10 g/mol
Exact Mass443.93
IUPAC Name2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
SMILESCc1cc(C)c2oc(-c3cc(Br)c[n+](C)c3)nc2c1.[I-]
InChIInChI=1S/C15H14BrN2O.HI/c1-9-4-10(2)14-13(5-9)17-15(19-14)11-6-12(16)8-18(3)7-11;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyNRWVDAQDFAGGOV-UHFFFAOYSA-M
XLogP0.70
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.10
LogP ≤ 50.70
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-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole
CID 100817834
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552406
5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
CID 100817845
2-[5-bromo-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680271
2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680221
2-(3,5-dibromo-4-methylphenyl)-5,7-dimethyl-1,3-benzoxazole
CID 50880214
5,7-dimethyl-2-pyridin-4-yl-1,3-benzoxazole
CID 95909923
2,6-dibromo-4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenol
CID 136658134
2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole
CID 71242093
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673471
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole
CID 100817823
7-bromo-2-(3-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 82095605

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide?
The IUPAC name of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide (CID 102552407) is 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide.
What is the SMILES notation for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide?
The canonical SMILES for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide is Cc1cc(C)c2oc(-c3cc(Br)c[n+](C)c3)nc2c1.[I-].
What is the InChIKey of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide?
The InChIKey is NRWVDAQDFAGGOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14BrN2O.HI/c1-9-4-10(2)14-13(5-9)17-15(19-14)11-6-12(16)8-18(3)7-11;/h4-8H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide?
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide has a molecular weight of 445.10 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide is sourced from PubChem (CID 102552407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).