methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate

C11H9BrNO5+ — CID 73184841

IUPACmethyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate
SMILESCOC(=O)C[N+]1=C2C=CC(Br)C=C2C(=O)OC1=O
InChIInChI=1S/C11H9BrNO5/c1-17-9(14)5-13-8-3-2-6(12)4-7(8)10(15)18-11(13)16/h2-4,6H,5H2,1H3/q+1
InChIKeyHCZFGPMNAYFAPV-UHFFFAOYSA-N
MW315.10 g/mol
LogP0.55
Rot. Bonds2

About methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate

methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate (PubChem CID 73184841) has the molecular formula C11H9BrNO5+ and a molecular weight of 315.10 g/mol. Its IUPAC name is methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate
PubChem CID73184841
Molecular FormulaC11H9BrNO5+
Molecular Weight315.10 g/mol
Exact Mass313.97
IUPAC Namemethyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate
SMILESCOC(=O)C[N+]1=C2C=CC(Br)C=C2C(=O)OC1=O
InChIInChI=1S/C11H9BrNO5/c1-17-9(14)5-13-8-3-2-6(12)4-7(8)10(15)18-11(13)16/h2-4,6H,5H2,1H3/q+1
InChIKeyHCZFGPMNAYFAPV-UHFFFAOYSA-N
XLogP0.55
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate?
The IUPAC name of methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate (CID 73184841) is methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate.
What is the SMILES notation for methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate?
The canonical SMILES for methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate is COC(=O)C[N+]1=C2C=CC(Br)C=C2C(=O)OC1=O.
What is the InChIKey of methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate?
The InChIKey is HCZFGPMNAYFAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrNO5/c1-17-9(14)5-13-8-3-2-6(12)4-7(8)10(15)18-11(13)16/h2-4,6H,5H2,1H3/q+1.
What are the key properties of methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate?
methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate has a molecular weight of 315.10 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate is sourced from PubChem (CID 73184841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).