5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide

C14H13IN2O — CID 102552415

IUPAC5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide
SMILESCc1ccc2oc(-c3cc[n+](C)cc3)nc2c1.[I-]
InChIInChI=1S/C14H13N2O.HI/c1-10-3-4-13-12(9-10)15-14(17-13)11-5-7-16(2)8-6-11;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyRONWQMJGQDZHIU-UHFFFAOYSA-M
MW352.18 g/mol
LogP-0.37
Rot. Bonds1

About 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide

5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide (PubChem CID 102552415) has the molecular formula C14H13IN2O and a molecular weight of 352.18 g/mol. Its IUPAC name is 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide.

Molecular Properties

Compound Name5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide
PubChem CID102552415
Molecular FormulaC14H13IN2O
Molecular Weight352.18 g/mol
Exact Mass352.01
IUPAC Name5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide
SMILESCc1ccc2oc(-c3cc[n+](C)cc3)nc2c1.[I-]
InChIInChI=1S/C14H13N2O.HI/c1-10-3-4-13-12(9-10)15-14(17-13)11-5-7-16(2)8-6-11;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyRONWQMJGQDZHIU-UHFFFAOYSA-M
XLogP-0.37
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 5-0.37
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

5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
CID 100817845
2-(3,5-dibromo-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 50880177
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
4-(5-methyl-1,3-benzoxazol-2-yl)pyridine-2-carboxylic acid
CID 175214662
N-methyl-4-[(E)-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]aniline
CID 25211761
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide?
The IUPAC name of 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide (CID 102552415) is 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide.
What is the SMILES notation for 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide?
The canonical SMILES for 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide is Cc1ccc2oc(-c3cc[n+](C)cc3)nc2c1.[I-].
What is the InChIKey of 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide?
The InChIKey is RONWQMJGQDZHIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N2O.HI/c1-10-3-4-13-12(9-10)15-14(17-13)11-5-7-16(2)8-6-11;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide?
5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide has a molecular weight of 352.18 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide is sourced from PubChem (CID 102552415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).