4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile

C12H8BrN3O — CID 103518678

IUPAC4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2c(N)cncc2Br)cc1
InChIInChI=1S/C12H8BrN3O/c13-10-6-16-7-11(15)12(10)17-9-3-1-8(5-14)2-4-9/h1-4,6-7H,15H2
InChIKeyHUGLZFPQFKLKGA-UHFFFAOYSA-N
MW290.12 g/mol
LogP3.09
Rot. Bonds2

About 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile

4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile (PubChem CID 103518678) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile
PubChem CID103518678
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2c(N)cncc2Br)cc1
InChIInChI=1S/C12H8BrN3O/c13-10-6-16-7-11(15)12(10)17-9-3-1-8(5-14)2-4-9/h1-4,6-7H,15H2
InChIKeyHUGLZFPQFKLKGA-UHFFFAOYSA-N
XLogP3.09
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile?
The IUPAC name of 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile (CID 103518678) is 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile is N#Cc1ccc(Oc2c(N)cncc2Br)cc1.
What is the InChIKey of 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile?
The InChIKey is HUGLZFPQFKLKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c13-10-6-16-7-11(15)12(10)17-9-3-1-8(5-14)2-4-9/h1-4,6-7H,15H2.
What are the key properties of 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile?
4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile has a molecular weight of 290.12 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-bromo-4-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 103518678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).