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

C15H14N3O3+ — CID 91673461

IUPAC7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole
SMILESCCc1cc([N+](=O)[O-])cc2nc(-c3ccc[n+](C)c3)oc12
InChIInChI=1S/C15H14N3O3/c1-3-10-7-12(18(19)20)8-13-14(10)21-15(16-13)11-5-4-6-17(2)9-11/h4-9H,3H2,1-2H3/q+1
InChIKeyINMRXIFHCPJWEQ-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.79
Rot. Bonds3

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

7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole (PubChem CID 91673461) has the molecular formula C15H14N3O3+ and a molecular weight of 284.30 g/mol. Its IUPAC name is 7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole
PubChem CID91673461
Molecular FormulaC15H14N3O3+
Molecular Weight284.30 g/mol
Exact Mass284.10
IUPAC Name7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole
SMILESCCc1cc([N+](=O)[O-])cc2nc(-c3ccc[n+](C)c3)oc12
InChIInChI=1S/C15H14N3O3/c1-3-10-7-12(18(19)20)8-13-14(10)21-15(16-13)11-5-4-6-17(2)9-11/h4-9H,3H2,1-2H3/q+1
InChIKeyINMRXIFHCPJWEQ-UHFFFAOYSA-N
XLogP2.79
TPSA73.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.79
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-5-nitro-2-phenyl-1,3-benzoxazole
CID 95911692
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673471
2-(2-chlorophenyl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673426
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
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-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
CID 11783871
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-6-amine
CID 100817959
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
CID 100817982
2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid
CID 95911714
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole?
The IUPAC name of 7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole (CID 91673461) is 7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole?
The canonical SMILES for 7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole is CCc1cc([N+](=O)[O-])cc2nc(-c3ccc[n+](C)c3)oc12.
What is the InChIKey of 7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole?
The InChIKey is INMRXIFHCPJWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N3O3/c1-3-10-7-12(18(19)20)8-13-14(10)21-15(16-13)11-5-4-6-17(2)9-11/h4-9H,3H2,1-2H3/q+1.
What are the key properties of 7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole?
7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole has a molecular weight of 284.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 91673461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).