2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole

C15H13BrN3O3+ — CID 91673471

IUPAC2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole
SMILESCCc1cc([N+](=O)[O-])cc2nc(-c3cc(Br)c[n+](C)c3)oc12
InChIInChI=1S/C15H13BrN3O3/c1-3-9-5-12(19(20)21)6-13-14(9)22-15(17-13)10-4-11(16)8-18(2)7-10/h4-8H,3H2,1-2H3/q+1
InChIKeyBDZDVRDOLIPEPC-UHFFFAOYSA-N
MW363.19 g/mol
LogP3.55
Rot. Bonds3

About 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole

2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole (PubChem CID 91673471) has the molecular formula C15H13BrN3O3+ and a molecular weight of 363.19 g/mol. Its IUPAC name is 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole
PubChem CID91673471
Molecular FormulaC15H13BrN3O3+
Molecular Weight363.19 g/mol
Exact Mass362.01
IUPAC Name2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole
SMILESCCc1cc([N+](=O)[O-])cc2nc(-c3cc(Br)c[n+](C)c3)oc12
InChIInChI=1S/C15H13BrN3O3/c1-3-9-5-12(19(20)21)6-13-14(9)22-15(17-13)10-4-11(16)8-18(2)7-10/h4-8H,3H2,1-2H3/q+1
InChIKeyBDZDVRDOLIPEPC-UHFFFAOYSA-N
XLogP3.55
TPSA73.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole
CID 91673461
7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole
CID 95911692
2-(2-chlorophenyl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673426
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole
CID 100817834
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552407
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole
CID 100817823
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
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole (CID 91673471) is 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole is CCc1cc([N+](=O)[O-])cc2nc(-c3cc(Br)c[n+](C)c3)oc12.
What is the InChIKey of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole?
The InChIKey is BDZDVRDOLIPEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN3O3/c1-3-9-5-12(19(20)21)6-13-14(9)22-15(17-13)10-4-11(16)8-18(2)7-10/h4-8H,3H2,1-2H3/q+1.
What are the key properties of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole?
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole has a molecular weight of 363.19 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 91673471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).