1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one

C13H16BrNO2S — CID 62019556

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one
SMILESO=C(CN1CCCCCCC1=O)c1sccc1Br
InChIInChI=1S/C13H16BrNO2S/c14-10-6-8-18-13(10)11(16)9-15-7-4-2-1-3-5-12(15)17/h6,8H,1-5,7,9H2
InChIKeyBUNMNWXEGFYPSZ-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.49
Rot. Bonds3

About 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one (PubChem CID 62019556) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one
PubChem CID62019556
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one
SMILESO=C(CN1CCCCCCC1=O)c1sccc1Br
InChIInChI=1S/C13H16BrNO2S/c14-10-6-8-18-13(10)11(16)9-15-7-4-2-1-3-5-12(15)17/h6,8H,1-5,7,9H2
InChIKeyBUNMNWXEGFYPSZ-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one (CID 62019556) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one is O=C(CN1CCCCCCC1=O)c1sccc1Br.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one?
The InChIKey is BUNMNWXEGFYPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-10-6-8-18-13(10)11(16)9-15-7-4-2-1-3-5-12(15)17/h6,8H,1-5,7,9H2.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one has a molecular weight of 330.25 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azocan-2-one is sourced from PubChem (CID 62019556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).