4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile

C9H9BrN2S — CID 83901510

IUPAC4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile
SMILESN#Cc1cc(Br)c(N2CCCC2)s1
InChIInChI=1S/C9H9BrN2S/c10-8-5-7(6-11)13-9(8)12-3-1-2-4-12/h5H,1-4H2
InChIKeyWVQFOQNBBNYLCL-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.98
Rot. Bonds1

About 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile

4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile (PubChem CID 83901510) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile
PubChem CID83901510
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile
SMILESN#Cc1cc(Br)c(N2CCCC2)s1
InChIInChI=1S/C9H9BrN2S/c10-8-5-7(6-11)13-9(8)12-3-1-2-4-12/h5H,1-4H2
InChIKeyWVQFOQNBBNYLCL-UHFFFAOYSA-N
XLogP2.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-piperidin-1-ylthiophene-2-carbonitrile
CID 83878239
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4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
3-bromo-2-piperidin-1-ylbenzonitrile
CID 171316325
3-amino-5-pyrrolidin-1-ylthiophene-2,4-dicarbonitrile
CID 102162761
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile
CID 23079959
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonitrile
CID 63024024
4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
CID 146248928
2,4-dibromo-5-piperidin-1-yl-1,3-thiazole
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6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile
CID 11602494

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile?
The IUPAC name of 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile (CID 83901510) is 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile.
What is the SMILES notation for 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile?
The canonical SMILES for 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile is N#Cc1cc(Br)c(N2CCCC2)s1.
What is the InChIKey of 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile?
The InChIKey is WVQFOQNBBNYLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2S/c10-8-5-7(6-11)13-9(8)12-3-1-2-4-12/h5H,1-4H2.
What are the key properties of 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile?
4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile has a molecular weight of 257.16 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-pyrrolidin-1-ylthiophene-2-carbonitrile is sourced from PubChem (CID 83901510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).