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

C16H15BrN2O2 — CID 54148838

IUPAC6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
SMILESCc1ccc[n+]([O-])c1C1=NC(C)(C)Oc2ccc(Br)cc21
InChIInChI=1S/C16H15BrN2O2/c1-10-5-4-8-19(20)15(10)14-12-9-11(17)6-7-13(12)21-16(2,3)18-14/h4-9H,1-3H3
InChIKeyOGHPASXBBGKWHV-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.36
Rot. Bonds1

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

6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine (PubChem CID 54148838) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine.

Molecular Properties

Compound Name6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
PubChem CID54148838
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
SMILESCc1ccc[n+]([O-])c1C1=NC(C)(C)Oc2ccc(Br)cc21
InChIInChI=1S/C16H15BrN2O2/c1-10-5-4-8-19(20)15(10)14-12-9-11(17)6-7-13(12)21-16(2,3)18-14/h4-9H,1-3H3
InChIKeyOGHPASXBBGKWHV-UHFFFAOYSA-N
XLogP3.36
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.36
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-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
The IUPAC name of 6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine (CID 54148838) is 6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine.
What is the SMILES notation for 6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
The canonical SMILES for 6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine is Cc1ccc[n+]([O-])c1C1=NC(C)(C)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
The InChIKey is OGHPASXBBGKWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-10-5-4-8-19(20)15(10)14-12-9-11(17)6-7-13(12)21-16(2,3)18-14/h4-9H,1-3H3.
What are the key properties of 6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine has a molecular weight of 347.21 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-dimethyl-4-(3-methyl-1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine is sourced from PubChem (CID 54148838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).