6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one

C10H6BrNO4 — CID 15163670

IUPAC6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one
SMILESO=c1oc(CBr)nc2cc3c(cc12)OCO3
InChIInChI=1S/C10H6BrNO4/c11-3-9-12-6-2-8-7(14-4-15-8)1-5(6)10(13)16-9/h1-2H,3-4H2
InChIKeyRWZFUOABCBXLPD-UHFFFAOYSA-N
MW284.07 g/mol
LogP1.81
Rot. Bonds1

About 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one

6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one (PubChem CID 15163670) has the molecular formula C10H6BrNO4 and a molecular weight of 284.07 g/mol. Its IUPAC name is 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one.

Molecular Properties

Compound Name6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one
PubChem CID15163670
Molecular FormulaC10H6BrNO4
Molecular Weight284.07 g/mol
Exact Mass282.95
IUPAC Name6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one
SMILESO=c1oc(CBr)nc2cc3c(cc12)OCO3
InChIInChI=1S/C10H6BrNO4/c11-3-9-12-6-2-8-7(14-4-15-8)1-5(6)10(13)16-9/h1-2H,3-4H2
InChIKeyRWZFUOABCBXLPD-UHFFFAOYSA-N
XLogP1.81
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one?
The IUPAC name of 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one (CID 15163670) is 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one.
What is the SMILES notation for 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one?
The canonical SMILES for 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one is O=c1oc(CBr)nc2cc3c(cc12)OCO3.
What is the InChIKey of 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one?
The InChIKey is RWZFUOABCBXLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO4/c11-3-9-12-6-2-8-7(14-4-15-8)1-5(6)10(13)16-9/h1-2H,3-4H2.
What are the key properties of 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one?
6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one has a molecular weight of 284.07 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one is sourced from PubChem (CID 15163670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).