5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile

C16H14BrN3O — CID 156814785

IUPAC5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC[C@@H](Oc2ccccn2)C1
InChIInChI=1S/C16H14BrN3O/c17-13-4-5-15(12(9-13)10-18)20-8-6-14(11-20)21-16-3-1-2-7-19-16/h1-5,7,9,14H,6,8,11H2/t14-/m1/s1
InChIKeyNAAJHECPLNOQDN-CQSZACIVSA-N
MW344.21 g/mol
LogP3.37
Rot. Bonds3

About 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile

5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile (PubChem CID 156814785) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile
PubChem CID156814785
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC[C@@H](Oc2ccccn2)C1
InChIInChI=1S/C16H14BrN3O/c17-13-4-5-15(12(9-13)10-18)20-8-6-14(11-20)21-16-3-1-2-7-19-16/h1-5,7,9,14H,6,8,11H2/t14-/m1/s1
InChIKeyNAAJHECPLNOQDN-CQSZACIVSA-N
XLogP3.37
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile (CID 156814785) is 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile is N#Cc1cc(Br)ccc1N1CC[C@@H](Oc2ccccn2)C1.
What is the InChIKey of 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile?
The InChIKey is NAAJHECPLNOQDN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-13-4-5-15(12(9-13)10-18)20-8-6-14(11-20)21-16-3-1-2-7-19-16/h1-5,7,9,14H,6,8,11H2/t14-/m1/s1.
What are the key properties of 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile?
5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile has a molecular weight of 344.21 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 156814785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).