6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione

C10H9BrNO3+ — CID 73403256

IUPAC6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione
SMILESCC[N+]1=C2C=CC(Br)C=C2C(=O)OC1=O
InChIInChI=1S/C10H9BrNO3/c1-2-12-8-4-3-6(11)5-7(8)9(13)15-10(12)14/h3-6H,2H2,1H3/q+1
InChIKeyKTPVYIACAQYULY-UHFFFAOYSA-N
MW271.09 g/mol
LogP1.40
Rot. Bonds1

About 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione

6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione (PubChem CID 73403256) has the molecular formula C10H9BrNO3+ and a molecular weight of 271.09 g/mol. Its IUPAC name is 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione.

Molecular Properties

Compound Name6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione
PubChem CID73403256
Molecular FormulaC10H9BrNO3+
Molecular Weight271.09 g/mol
Exact Mass269.98
IUPAC Name6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione
SMILESCC[N+]1=C2C=CC(Br)C=C2C(=O)OC1=O
InChIInChI=1S/C10H9BrNO3/c1-2-12-8-4-3-6(11)5-7(8)9(13)15-10(12)14/h3-6H,2H2,1H3/q+1
InChIKeyKTPVYIACAQYULY-UHFFFAOYSA-N
XLogP1.40
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

6-bromo-6H-3,1-benzoxazine-2,4-dione
CID 71303704
methyl 2-(6-bromo-2,4-dioxo-6H-3,1-benzoxazin-1-ium-1-yl)acetate
CID 73184841
6-Methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione
CID 73403258
6-bromo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 75084638
6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 75084639
6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione
CID 85288562
6-Chloro-1-ethyl-2h-3
CID 85436750
1-Ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione
CID 85439284
1-Ethyl-6-methylidene-3,1-benzoxazin-1-ium-2,4-dione
CID 85439285

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione?
The IUPAC name of 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione (CID 73403256) is 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione.
What is the SMILES notation for 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione?
The canonical SMILES for 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione is CC[N+]1=C2C=CC(Br)C=C2C(=O)OC1=O.
What is the InChIKey of 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione?
The InChIKey is KTPVYIACAQYULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrNO3/c1-2-12-8-4-3-6(11)5-7(8)9(13)15-10(12)14/h3-6H,2H2,1H3/q+1.
What are the key properties of 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione?
6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione has a molecular weight of 271.09 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione is sourced from PubChem (CID 73403256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).