2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile

C9H8BrNOS — CID 18446513

IUPAC2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile
SMILESN#CC1CCOC1c1cc(Br)cs1
InChIInChI=1S/C9H8BrNOS/c10-7-3-8(13-5-7)9-6(4-11)1-2-12-9/h3,5-6,9H,1-2H2
InChIKeyRQOKCCIIZAFMPK-UHFFFAOYSA-N
MW258.14 g/mol
LogP3.11
Rot. Bonds1

About 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile

2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile (PubChem CID 18446513) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile
PubChem CID18446513
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile
SMILESN#CC1CCOC1c1cc(Br)cs1
InChIInChI=1S/C9H8BrNOS/c10-7-3-8(13-5-7)9-6(4-11)1-2-12-9/h3,5-6,9H,1-2H2
InChIKeyRQOKCCIIZAFMPK-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile?
The IUPAC name of 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile (CID 18446513) is 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile?
The canonical SMILES for 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile is N#CC1CCOC1c1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile?
The InChIKey is RQOKCCIIZAFMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c10-7-3-8(13-5-7)9-6(4-11)1-2-12-9/h3,5-6,9H,1-2H2.
What are the key properties of 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile?
2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile has a molecular weight of 258.14 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)oxolane-3-carbonitrile is sourced from PubChem (CID 18446513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).