5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

C9H6BrNO2S — CID 142921902

IUPAC5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESO=C1OC(c2ccc(Br)s2)=NC12CC2
InChIInChI=1S/C9H6BrNO2S/c10-6-2-1-5(14-6)7-11-9(3-4-9)8(12)13-7/h1-2H,3-4H2
InChIKeyOTGYYFBYHJQMDV-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.35
Rot. Bonds1

About 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (PubChem CID 142921902) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
PubChem CID142921902
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESO=C1OC(c2ccc(Br)s2)=NC12CC2
InChIInChI=1S/C9H6BrNO2S/c10-6-2-1-5(14-6)7-11-9(3-4-9)8(12)13-7/h1-2H,3-4H2
InChIKeyOTGYYFBYHJQMDV-UHFFFAOYSA-N
XLogP2.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (CID 142921902) is 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is O=C1OC(c2ccc(Br)s2)=NC12CC2.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The InChIKey is OTGYYFBYHJQMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c10-6-2-1-5(14-6)7-11-9(3-4-9)8(12)13-7/h1-2H,3-4H2.
What are the key properties of 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one has a molecular weight of 272.12 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 142921902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).