2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one

C10H8BrNO3S — CID 69053339

IUPAC2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one
SMILESO=C1OC(c2ccc(Br)s2)=NC12CCOC2
InChIInChI=1S/C10H8BrNO3S/c11-7-2-1-6(16-7)8-12-10(9(13)15-8)3-4-14-5-10/h1-2H,3-5H2
InChIKeyWQIXNGVSGKVAHC-UHFFFAOYSA-N
MW302.15 g/mol
LogP1.97
Rot. Bonds1

About 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one

2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one (PubChem CID 69053339) has the molecular formula C10H8BrNO3S and a molecular weight of 302.15 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one
PubChem CID69053339
Molecular FormulaC10H8BrNO3S
Molecular Weight302.15 g/mol
Exact Mass300.94
IUPAC Name2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one
SMILESO=C1OC(c2ccc(Br)s2)=NC12CCOC2
InChIInChI=1S/C10H8BrNO3S/c11-7-2-1-6(16-7)8-12-10(9(13)15-8)3-4-14-5-10/h1-2H,3-5H2
InChIKeyWQIXNGVSGKVAHC-UHFFFAOYSA-N
XLogP1.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one (CID 69053339) is 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one is O=C1OC(c2ccc(Br)s2)=NC12CCOC2.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one?
The InChIKey is WQIXNGVSGKVAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3S/c11-7-2-1-6(16-7)8-12-10(9(13)15-8)3-4-14-5-10/h1-2H,3-5H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one?
2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one has a molecular weight of 302.15 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-3,7-dioxa-1-azaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 69053339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).