5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one

C13H8BBrF2O4S — CID 44578934

IUPAC5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
SMILESCc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)s1)=[O+][B-](F)(F)O2
InChIInChI=1S/C13H8BBrF2O4S/c1-7-6-10-12(13(18)19-7)9(20-14(16,17)21-10)4-2-8-3-5-11(15)22-8/h2-6H,1H3/b4-2+
InChIKeyCCMDLLPRXVSUGI-DUXPYHPUSA-N
MW388.98 g/mol
LogP3.97
Rot. Bonds2

About 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one

5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one (PubChem CID 44578934) has the molecular formula C13H8BBrF2O4S and a molecular weight of 388.98 g/mol. Its IUPAC name is 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one.

Molecular Properties

Compound Name5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
PubChem CID44578934
Molecular FormulaC13H8BBrF2O4S
Molecular Weight388.98 g/mol
Exact Mass387.94
IUPAC Name5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
SMILESCc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)s1)=[O+][B-](F)(F)O2
InChIInChI=1S/C13H8BBrF2O4S/c1-7-6-10-12(13(18)19-7)9(20-14(16,17)21-10)4-2-8-3-5-11(15)22-8/h2-6H,1H3/b4-2+
InChIKeyCCMDLLPRXVSUGI-DUXPYHPUSA-N
XLogP3.97
TPSA50.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.98
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one?
The IUPAC name of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one (CID 44578934) is 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one.
What is the SMILES notation for 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one?
The canonical SMILES for 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one is Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)s1)=[O+][B-](F)(F)O2.
What is the InChIKey of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one?
The InChIKey is CCMDLLPRXVSUGI-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H8BBrF2O4S/c1-7-6-10-12(13(18)19-7)9(20-14(16,17)21-10)4-2-8-3-5-11(15)22-8/h2-6H,1H3/b4-2+.
What are the key properties of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one?
5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one has a molecular weight of 388.98 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one is sourced from PubChem (CID 44578934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).