(E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide

C16H13N3O2 — CID 948752

IUPAC(E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-14-7-5-12(6-8-14)10-13(11-17)16(20)19-15-4-2-3-9-18-15/h2-10H,1H3,(H,18,19,20)/b13-10+
InChIKeyXPCHBNKLEGFLOT-JLHYYAGUSA-N
MW279.30 g/mol
LogP2.64
Rot. Bonds4

About (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide

(E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide (PubChem CID 948752) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide
PubChem CID948752
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name(E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-14-7-5-12(6-8-14)10-13(11-17)16(20)19-15-4-2-3-9-18-15/h2-10H,1H3,(H,18,19,20)/b13-10+
InChIKeyXPCHBNKLEGFLOT-JLHYYAGUSA-N
XLogP2.64
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide (CID 948752) is (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide?
The InChIKey is XPCHBNKLEGFLOT-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-21-14-7-5-12(6-8-14)10-13(11-17)16(20)19-15-4-2-3-9-18-15/h2-10H,1H3,(H,18,19,20)/b13-10+.
What are the key properties of (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide?
(E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide has a molecular weight of 279.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 948752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).