3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile

C14H9N3 — CID 135256062

IUPAC3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile
SMILESC#Cc1cc(-c2cccc(C#N)c2)cc(N)n1
InChIInChI=1S/C14H9N3/c1-2-13-7-12(8-14(16)17-13)11-5-3-4-10(6-11)9-15/h1,3-8H,(H2,16,17)
InChIKeyZZKJZICTNSNQCV-UHFFFAOYSA-N
MW219.25 g/mol
LogP2.18
Rot. Bonds1

About 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile

3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile (PubChem CID 135256062) has the molecular formula C14H9N3 and a molecular weight of 219.25 g/mol. Its IUPAC name is 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile
PubChem CID135256062
Molecular FormulaC14H9N3
Molecular Weight219.25 g/mol
Exact Mass219.08
IUPAC Name3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile
SMILESC#Cc1cc(-c2cccc(C#N)c2)cc(N)n1
InChIInChI=1S/C14H9N3/c1-2-13-7-12(8-14(16)17-13)11-5-3-4-10(6-11)9-15/h1,3-8H,(H2,16,17)
InChIKeyZZKJZICTNSNQCV-UHFFFAOYSA-N
XLogP2.18
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
4-amino-5-azatricyclo[9.3.0.02,6]tetradeca-1(14),2,4,6,8,10,12-heptaene-9-carbonitrile
CID 172544102
3-(8-aminoisoquinolin-6-yl)benzonitrile
CID 59534866
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)benzonitrile
CID 82556414
3-(2-amino-1,3-thiazol-5-yl)benzonitrile
CID 61025504
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-(3-aminoimidazo[1,2-a]pyrimidin-6-yl)benzonitrile
CID 82389497
3-(6-amino-4-methyl-3-pyridinyl)benzonitrile
CID 79020234
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570
3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554
3-(2-cyclopropyl-6-methyl-4-pyridinyl)benzonitrile
CID 22317642
3-(6-amino-4-sulfanylidene-1H-1,3,5-triazin-2-yl)benzonitrile
CID 115279085

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile?
The IUPAC name of 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile (CID 135256062) is 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile.
What is the SMILES notation for 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile?
The canonical SMILES for 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile is C#Cc1cc(-c2cccc(C#N)c2)cc(N)n1.
What is the InChIKey of 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile?
The InChIKey is ZZKJZICTNSNQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3/c1-2-13-7-12(8-14(16)17-13)11-5-3-4-10(6-11)9-15/h1,3-8H,(H2,16,17).
What are the key properties of 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile?
3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile has a molecular weight of 219.25 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 135256062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).