(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine

C9H10BrNO — CID 94977042

IUPAC(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESC[C@H]1COc2ccc(Br)cc2N1
InChIInChI=1S/C9H10BrNO/c1-6-5-12-9-3-2-7(10)4-8(9)11-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyDAMUKFVLKNTFNK-LURJTMIESA-N
MW228.09 g/mol
LogP2.64
Rot. Bonds

About (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine

(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 94977042) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID94977042
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESC[C@H]1COc2ccc(Br)cc2N1
InChIInChI=1S/C9H10BrNO/c1-6-5-12-9-3-2-7(10)4-8(9)11-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyDAMUKFVLKNTFNK-LURJTMIESA-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 94977042) is (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine is C[C@H]1COc2ccc(Br)cc2N1.
What is the InChIKey of (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is DAMUKFVLKNTFNK-LURJTMIESA-N. The full InChI is InChI=1S/C9H10BrNO/c1-6-5-12-9-3-2-7(10)4-8(9)11-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
(3S)-6-bromo-3-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 (3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 94977042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).