6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine

C15H12BrFN2O2 — CID 10521857

IUPAC6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
SMILESCC1(C)N=C(c2cccc[n+]2[O-])c2cc(Br)c(F)cc2O1
InChIInChI=1S/C15H12BrFN2O2/c1-15(2)18-14(12-5-3-4-6-19(12)20)9-7-10(16)11(17)8-13(9)21-15/h3-8H,1-2H3
InChIKeySINHQCMLPQYEPE-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.19
Rot. Bonds1

About 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine

6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine (PubChem CID 10521857) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine.

Molecular Properties

Compound Name6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
PubChem CID10521857
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
SMILESCC1(C)N=C(c2cccc[n+]2[O-])c2cc(Br)c(F)cc2O1
InChIInChI=1S/C15H12BrFN2O2/c1-15(2)18-14(12-5-3-4-6-19(12)20)9-7-10(16)11(17)8-13(9)21-15/h3-8H,1-2H3
InChIKeySINHQCMLPQYEPE-UHFFFAOYSA-N
XLogP3.19
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
The IUPAC name of 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine (CID 10521857) is 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine.
What is the SMILES notation for 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
The canonical SMILES for 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine is CC1(C)N=C(c2cccc[n+]2[O-])c2cc(Br)c(F)cc2O1.
What is the InChIKey of 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
The InChIKey is SINHQCMLPQYEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-15(2)18-14(12-5-3-4-6-19(12)20)9-7-10(16)11(17)8-13(9)21-15/h3-8H,1-2H3.
What are the key properties of 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine has a molecular weight of 351.18 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine is sourced from PubChem (CID 10521857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).