3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile

C11H10Br2N2 — CID 168511966

IUPAC3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(Br)cc(Br)c1N1CCCC1
InChIInChI=1S/C11H10Br2N2/c12-9-5-8(7-14)11(10(13)6-9)15-3-1-2-4-15/h5-6H,1-4H2
InChIKeyRKTUOQADNYCHHW-UHFFFAOYSA-N
MW330.02 g/mol
LogP3.68
Rot. Bonds1

About 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile

3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 168511966) has the molecular formula C11H10Br2N2 and a molecular weight of 330.02 g/mol. Its IUPAC name is 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile
PubChem CID168511966
Molecular FormulaC11H10Br2N2
Molecular Weight330.02 g/mol
Exact Mass327.92
IUPAC Name3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(Br)cc(Br)c1N1CCCC1
InChIInChI=1S/C11H10Br2N2/c12-9-5-8(7-14)11(10(13)6-9)15-3-1-2-4-15/h5-6H,1-4H2
InChIKeyRKTUOQADNYCHHW-UHFFFAOYSA-N
XLogP3.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.02
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile (CID 168511966) is 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile is N#Cc1cc(Br)cc(Br)c1N1CCCC1.
What is the InChIKey of 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is RKTUOQADNYCHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N2/c12-9-5-8(7-14)11(10(13)6-9)15-3-1-2-4-15/h5-6H,1-4H2.
What are the key properties of 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile?
3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 330.02 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 168511966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).