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

C10H12BrNO — CID 58064677

IUPAC7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
SMILESCC1(C)CNc2ccc(Br)cc2O1
InChIInChI=1S/C10H12BrNO/c1-10(2)6-12-8-4-3-7(11)5-9(8)13-10/h3-5,12H,6H2,1-2H3
InChIKeyLMUSYROBIBYVFQ-UHFFFAOYSA-N
MW242.12 g/mol
LogP3.03
Rot. Bonds

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

7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine (PubChem CID 58064677) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
PubChem CID58064677
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
SMILESCC1(C)CNc2ccc(Br)cc2O1
InChIInChI=1S/C10H12BrNO/c1-10(2)6-12-8-4-3-7(11)5-9(8)13-10/h3-5,12H,6H2,1-2H3
InChIKeyLMUSYROBIBYVFQ-UHFFFAOYSA-N
XLogP3.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-2,2-dimethyl-3,4-dihydro-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 7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine (CID 58064677) is 7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine is CC1(C)CNc2ccc(Br)cc2O1.
What is the InChIKey of 7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
The InChIKey is LMUSYROBIBYVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-10(2)6-12-8-4-3-7(11)5-9(8)13-10/h3-5,12H,6H2,1-2H3.
What are the key properties of 7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine has a molecular weight of 242.12 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 58064677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).