3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile

C11H10BrClN2 — CID 2804373

IUPAC3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1c(N2CCCC2)ccc(Br)c1Cl
InChIInChI=1S/C11H10BrClN2/c12-9-3-4-10(8(7-14)11(9)13)15-5-1-2-6-15/h3-4H,1-2,5-6H2
InChIKeyGWLVODXBMYUJLD-UHFFFAOYSA-N
MW285.57 g/mol
LogP3.57
Rot. Bonds1

About 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile

3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile (PubChem CID 2804373) has the molecular formula C11H10BrClN2 and a molecular weight of 285.57 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile
PubChem CID2804373
Molecular FormulaC11H10BrClN2
Molecular Weight285.57 g/mol
Exact Mass283.97
IUPAC Name3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1c(N2CCCC2)ccc(Br)c1Cl
InChIInChI=1S/C11H10BrClN2/c12-9-3-4-10(8(7-14)11(9)13)15-5-1-2-6-15/h3-4H,1-2,5-6H2
InChIKeyGWLVODXBMYUJLD-UHFFFAOYSA-N
XLogP3.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile (CID 2804373) is 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile is N#Cc1c(N2CCCC2)ccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile?
The InChIKey is GWLVODXBMYUJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2/c12-9-3-4-10(8(7-14)11(9)13)15-5-1-2-6-15/h3-4H,1-2,5-6H2.
What are the key properties of 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile?
3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile has a molecular weight of 285.57 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 2804373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).