2-(3-bromothiophen-2-yl)oxane-3-carbonitrile

C10H10BrNOS — CID 115381432

IUPAC2-(3-bromothiophen-2-yl)oxane-3-carbonitrile
SMILESN#CC1CCCOC1c1sccc1Br
InChIInChI=1S/C10H10BrNOS/c11-8-3-5-14-10(8)9-7(6-12)2-1-4-13-9/h3,5,7,9H,1-2,4H2
InChIKeyRTRIRDZYCMOBCU-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.50
Rot. Bonds1

About 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile

2-(3-bromothiophen-2-yl)oxane-3-carbonitrile (PubChem CID 115381432) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)oxane-3-carbonitrile
PubChem CID115381432
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC Name2-(3-bromothiophen-2-yl)oxane-3-carbonitrile
SMILESN#CC1CCCOC1c1sccc1Br
InChIInChI=1S/C10H10BrNOS/c11-8-3-5-14-10(8)9-7(6-12)2-1-4-13-9/h3,5,7,9H,1-2,4H2
InChIKeyRTRIRDZYCMOBCU-UHFFFAOYSA-N
XLogP3.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile?
The IUPAC name of 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile (CID 115381432) is 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile?
The canonical SMILES for 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile is N#CC1CCCOC1c1sccc1Br.
What is the InChIKey of 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile?
The InChIKey is RTRIRDZYCMOBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c11-8-3-5-14-10(8)9-7(6-12)2-1-4-13-9/h3,5,7,9H,1-2,4H2.
What are the key properties of 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile?
2-(3-bromothiophen-2-yl)oxane-3-carbonitrile has a molecular weight of 272.17 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)oxane-3-carbonitrile is sourced from PubChem (CID 115381432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).