6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine

C11H14BrNO — CID 71452085

IUPAC6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1c(C)c2c(c(C)c1Br)NCCO2
InChIInChI=1S/C11H14BrNO/c1-6-7(2)11-10(8(3)9(6)12)13-4-5-14-11/h13H,4-5H2,1-3H3
InChIKeyNKXGQXGIBPDLKK-UHFFFAOYSA-N
MW256.14 g/mol
LogP3.18
Rot. Bonds

About 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine

6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 71452085) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID71452085
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1c(C)c2c(c(C)c1Br)NCCO2
InChIInChI=1S/C11H14BrNO/c1-6-7(2)11-10(8(3)9(6)12)13-4-5-14-11/h13H,4-5H2,1-3H3
InChIKeyNKXGQXGIBPDLKK-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine (CID 71452085) is 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine is Cc1c(C)c2c(c(C)c1Br)NCCO2.
What is the InChIKey of 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is NKXGQXGIBPDLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-6-7(2)11-10(8(3)9(6)12)13-4-5-14-11/h13H,4-5H2,1-3H3.
What are the key properties of 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine?
6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 256.14 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 71452085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).