6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide

C10H11BrNO2+ — CID 68879903

IUPAC6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide
SMILESCC1(C)C[N+](=O)Oc2ccc(Br)cc21
InChIInChI=1S/C10H11BrNO2/c1-10(2)6-12(13)14-9-4-3-7(11)5-8(9)10/h3-5H,6H2,1-2H3/q+1
InChIKeyKAXQOVPMWRIKIM-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.81
Rot. Bonds

About 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide

6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide (PubChem CID 68879903) has the molecular formula C10H11BrNO2+ and a molecular weight of 257.11 g/mol. Its IUPAC name is 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide.

Molecular Properties

Compound Name6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide
PubChem CID68879903
Molecular FormulaC10H11BrNO2+
Molecular Weight257.11 g/mol
Exact Mass256.00
IUPAC Name6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide
SMILESCC1(C)C[N+](=O)Oc2ccc(Br)cc21
InChIInChI=1S/C10H11BrNO2/c1-10(2)6-12(13)14-9-4-3-7(11)5-8(9)10/h3-5H,6H2,1-2H3/q+1
InChIKeyKAXQOVPMWRIKIM-UHFFFAOYSA-N
XLogP2.81
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide?
The IUPAC name of 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide (CID 68879903) is 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide.
What is the SMILES notation for 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide?
The canonical SMILES for 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide is CC1(C)C[N+](=O)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide?
The InChIKey is KAXQOVPMWRIKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrNO2/c1-10(2)6-12(13)14-9-4-3-7(11)5-8(9)10/h3-5H,6H2,1-2H3/q+1.
What are the key properties of 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide?
6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide has a molecular weight of 257.11 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4-dimethyl-3H-1,2-benzoxazin-2-ium 2-oxide is sourced from PubChem (CID 68879903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).