2-bromo-3,4-dihydro-2H-1,4-benzoxazine

C8H8BrNO — CID 154211449

IUPAC2-bromo-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrC1CNc2ccccc2O1
InChIInChI=1S/C8H8BrNO/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4,8,10H,5H2
InChIKeyWCNQXEJTHAAOEB-UHFFFAOYSA-N
MW214.06 g/mol
LogP2.21
Rot. Bonds

About 2-bromo-3,4-dihydro-2H-1,4-benzoxazine

2-bromo-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 154211449) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is 2-bromo-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-bromo-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID154211449
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name2-bromo-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrC1CNc2ccccc2O1
InChIInChI=1S/C8H8BrNO/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4,8,10H,5H2
InChIKeyWCNQXEJTHAAOEB-UHFFFAOYSA-N
XLogP2.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-bromo-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-bromo-3,4-dihydro-2H-1,4-benzoxazine (CID 154211449) is 2-bromo-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-bromo-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-bromo-3,4-dihydro-2H-1,4-benzoxazine is BrC1CNc2ccccc2O1.
What is the InChIKey of 2-bromo-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is WCNQXEJTHAAOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4,8,10H,5H2.
What are the key properties of 2-bromo-3,4-dihydro-2H-1,4-benzoxazine?
2-bromo-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 214.06 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 154211449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).