2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile

C17H16BrN3 — CID 89174829

IUPAC2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile
SMILESC=Cc1c(-c2cc(Br)cc(C(C)(C)C#N)c2)ccnc1N
InChIInChI=1S/C17H16BrN3/c1-4-14-15(5-6-21-16(14)20)11-7-12(9-13(18)8-11)17(2,3)10-19/h4-9H,1H2,2-3H3,(H2,20,21)
InChIKeyYSMIJSNNUJOJKY-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.54
Rot. Bonds3

About 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile

2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile (PubChem CID 89174829) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile
PubChem CID89174829
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile
SMILESC=Cc1c(-c2cc(Br)cc(C(C)(C)C#N)c2)ccnc1N
InChIInChI=1S/C17H16BrN3/c1-4-14-15(5-6-21-16(14)20)11-7-12(9-13(18)8-11)17(2,3)10-19/h4-9H,1H2,2-3H3,(H2,20,21)
InChIKeyYSMIJSNNUJOJKY-UHFFFAOYSA-N
XLogP4.54
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile (CID 89174829) is 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile is C=Cc1c(-c2cc(Br)cc(C(C)(C)C#N)c2)ccnc1N.
What is the InChIKey of 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile?
The InChIKey is YSMIJSNNUJOJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-4-14-15(5-6-21-16(14)20)11-7-12(9-13(18)8-11)17(2,3)10-19/h4-9H,1H2,2-3H3,(H2,20,21).
What are the key properties of 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile?
2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile has a molecular weight of 342.24 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-3-ethenyl-4-pyridinyl)-5-bromophenyl]-2-methylpropanenitrile is sourced from PubChem (CID 89174829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).