2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile

C13H12N4 — CID 57364355

IUPAC2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)C=CC=CN1C=CC=CC1
InChIInChI=1S/C13H12N4/c14-10-12(13(16)11-15)6-2-5-9-17-7-3-1-4-8-17/h1-7,9H,8,16H2
InChIKeySCHVPUSYQBNSQZ-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.70
Rot. Bonds3

About 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile

2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile (PubChem CID 57364355) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile.

Molecular Properties

Compound Name2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile
PubChem CID57364355
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)C=CC=CN1C=CC=CC1
InChIInChI=1S/C13H12N4/c14-10-12(13(16)11-15)6-2-5-9-17-7-3-1-4-8-17/h1-7,9H,8,16H2
InChIKeySCHVPUSYQBNSQZ-UHFFFAOYSA-N
XLogP1.70
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile?
The IUPAC name of 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile (CID 57364355) is 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile.
What is the SMILES notation for 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile?
The canonical SMILES for 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile is N#CC(N)=C(C#N)C=CC=CN1C=CC=CC1.
What is the InChIKey of 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile?
The InChIKey is SCHVPUSYQBNSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-10-12(13(16)11-15)6-2-5-9-17-7-3-1-4-8-17/h1-7,9H,8,16H2.
What are the key properties of 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile?
2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile has a molecular weight of 224.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2H-pyridin-1-yl)buta-1,3-dienyl]but-2-enedinitrile is sourced from PubChem (CID 57364355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).