8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

C12H9Br2NOS — CID 81495008

IUPAC8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrc1ccc(C2CNc3cccc(Br)c3O2)s1
InChIInChI=1S/C12H9Br2NOS/c13-7-2-1-3-8-12(7)16-9(6-15-8)10-4-5-11(14)17-10/h1-5,9,15H,6H2
InChIKeyYMRPLLGDKDNWQC-UHFFFAOYSA-N
MW375.09 g/mol
LogP4.82
Rot. Bonds1

About 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 81495008) has the molecular formula C12H9Br2NOS and a molecular weight of 375.09 g/mol. Its IUPAC name is 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID81495008
Molecular FormulaC12H9Br2NOS
Molecular Weight375.09 g/mol
Exact Mass372.88
IUPAC Name8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESBrc1ccc(C2CNc3cccc(Br)c3O2)s1
InChIInChI=1S/C12H9Br2NOS/c13-7-2-1-3-8-12(7)16-9(6-15-8)10-4-5-11(14)17-10/h1-5,9,15H,6H2
InChIKeyYMRPLLGDKDNWQC-UHFFFAOYSA-N
XLogP4.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.09
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 81495008) is 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is Brc1ccc(C2CNc3cccc(Br)c3O2)s1.
What is the InChIKey of 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is YMRPLLGDKDNWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NOS/c13-7-2-1-3-8-12(7)16-9(6-15-8)10-4-5-11(14)17-10/h1-5,9,15H,6H2.
What are the key properties of 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 375.09 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 81495008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).