7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine

C9H10BrNO — CID 2776405

IUPAC7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(Br)ccc21
InChIInChI=1S/C9H10BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3
InChIKeyMQMFOFZKZBLSAB-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.28
Rot. Bonds

About 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine

7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 2776405) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID2776405
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(Br)ccc21
InChIInChI=1S/C9H10BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3
InChIKeyMQMFOFZKZBLSAB-UHFFFAOYSA-N
XLogP2.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 2776405) is 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is MQMFOFZKZBLSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3.
What are the key properties of 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 228.09 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 2776405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).