6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile

C12H13N3 — CID 118428909

IUPAC6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile
SMILESC=C/C(=C\N(C)C)c1cccc(C#N)n1
InChIInChI=1S/C12H13N3/c1-4-10(9-15(2)3)12-7-5-6-11(8-13)14-12/h4-7,9H,1H2,2-3H3/b10-9+
InChIKeyCTFWFEBPHFTRAE-MDZDMXLPSA-N
MW199.26 g/mol
LogP2.04
Rot. Bonds3

About 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile

6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile (PubChem CID 118428909) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile
PubChem CID118428909
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile
SMILESC=C/C(=C\N(C)C)c1cccc(C#N)n1
InChIInChI=1S/C12H13N3/c1-4-10(9-15(2)3)12-7-5-6-11(8-13)14-12/h4-7,9H,1H2,2-3H3/b10-9+
InChIKeyCTFWFEBPHFTRAE-MDZDMXLPSA-N
XLogP2.04
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile (CID 118428909) is 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile is C=C/C(=C\N(C)C)c1cccc(C#N)n1.
What is the InChIKey of 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile?
The InChIKey is CTFWFEBPHFTRAE-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H13N3/c1-4-10(9-15(2)3)12-7-5-6-11(8-13)14-12/h4-7,9H,1H2,2-3H3/b10-9+.
What are the key properties of 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile?
6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118428909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).