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

C14H12IN3O3 — CID 102552479

IUPAC7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3cc[n+](C)cc3)oc12.[I-]
InChIInChI=1S/C14H12N3O3.HI/c1-9-7-11(17(18)19)8-12-13(9)20-14(15-12)10-3-5-16(2)6-4-10;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyRHFAQUNBFRNFFG-UHFFFAOYSA-M
MW397.17 g/mol
LogP-0.46
Rot. Bonds2

About 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide

7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide (PubChem CID 102552479) has the molecular formula C14H12IN3O3 and a molecular weight of 397.17 g/mol. Its IUPAC name is 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide.

Molecular Properties

Compound Name7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
PubChem CID102552479
Molecular FormulaC14H12IN3O3
Molecular Weight397.17 g/mol
Exact Mass396.99
IUPAC Name7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3cc[n+](C)cc3)oc12.[I-]
InChIInChI=1S/C14H12N3O3.HI/c1-9-7-11(17(18)19)8-12-13(9)20-14(15-12)10-3-5-16(2)6-4-10;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyRHFAQUNBFRNFFG-UHFFFAOYSA-M
XLogP-0.46
TPSA73.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
5,7-dimethyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole
CID 100817845
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910835
2-(2,5-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910864
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867
7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole
CID 91673461
2-(3-bromo-2-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674975
2-(2,3-dichlorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91673835
2-(5-chloronaphthalen-1-yl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910763
7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole
CID 95911692

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide?
The IUPAC name of 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide (CID 102552479) is 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide.
What is the SMILES notation for 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide?
The canonical SMILES for 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide is Cc1cc([N+](=O)[O-])cc2nc(-c3cc[n+](C)cc3)oc12.[I-].
What is the InChIKey of 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide?
The InChIKey is RHFAQUNBFRNFFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N3O3.HI/c1-9-7-11(17(18)19)8-12-13(9)20-14(15-12)10-3-5-16(2)6-4-10;/h3-8H,1-2H3;1H/q+1;/p-1.
What are the key properties of 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide?
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide has a molecular weight of 397.17 g/mol, XLogP of -0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide is sourced from PubChem (CID 102552479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).