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

C16H16BrNO — CID 116837282

IUPAC6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCc1ccc(C2COc3ccc(Br)cc3N2)cc1
InChIInChI=1S/C16H16BrNO/c1-2-11-3-5-12(6-4-11)15-10-19-16-8-7-13(17)9-14(16)18-15/h3-9,15,18H,2,10H2,1H3
InChIKeyGDUQWIBXISNNEW-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.56
Rot. Bonds2

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

6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116837282) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116837282
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCc1ccc(C2COc3ccc(Br)cc3N2)cc1
InChIInChI=1S/C16H16BrNO/c1-2-11-3-5-12(6-4-11)15-10-19-16-8-7-13(17)9-14(16)18-15/h3-9,15,18H,2,10H2,1H3
InChIKeyGDUQWIBXISNNEW-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 116837282) is 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine is CCc1ccc(C2COc3ccc(Br)cc3N2)cc1.
What is the InChIKey of 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is GDUQWIBXISNNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-2-11-3-5-12(6-4-11)15-10-19-16-8-7-13(17)9-14(16)18-15/h3-9,15,18H,2,10H2,1H3.
What are the key properties of 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine?
6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 318.21 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116837282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).