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

C9H10BrNO — CID 71742729

IUPAC8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1CNc2cccc(Br)c2O1
InChIInChI=1S/C9H10BrNO/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-4,6,11H,5H2,1H3
InChIKeyYGRVNMAXPWMNPW-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.64
Rot. Bonds

About 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine

8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 71742729) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID71742729
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1CNc2cccc(Br)c2O1
InChIInChI=1S/C9H10BrNO/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-4,6,11H,5H2,1H3
InChIKeyYGRVNMAXPWMNPW-UHFFFAOYSA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 71742729) is 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine is CC1CNc2cccc(Br)c2O1.
What is the InChIKey of 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is YGRVNMAXPWMNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-4,6,11H,5H2,1H3.
What are the key properties of 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 228.09 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 71742729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).