1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile

C11H12BrN3 — CID 104797256

IUPAC1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1Cc1cncc(Br)c1
InChIInChI=1S/C11H12BrN3/c12-10-4-9(6-14-7-10)8-15-3-1-2-11(15)5-13/h4,6-7,11H,1-3,8H2
InChIKeyLTABMFBTOWVCGJ-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.33
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile

1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile (PubChem CID 104797256) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile
PubChem CID104797256
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1Cc1cncc(Br)c1
InChIInChI=1S/C11H12BrN3/c12-10-4-9(6-14-7-10)8-15-3-1-2-11(15)5-13/h4,6-7,11H,1-3,8H2
InChIKeyLTABMFBTOWVCGJ-UHFFFAOYSA-N
XLogP2.33
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile (CID 104797256) is 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1Cc1cncc(Br)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile?
The InChIKey is LTABMFBTOWVCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c12-10-4-9(6-14-7-10)8-15-3-1-2-11(15)5-13/h4,6-7,11H,1-3,8H2.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile?
1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile has a molecular weight of 266.14 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 104797256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).