(2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide

C15H12ClN3O — CID 2387055

IUPAC(2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide
SMILESCN1C=CC=C/C1=C(/C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O/c1-19-9-3-2-4-14(19)13(10-17)15(20)18-12-7-5-11(16)6-8-12/h2-9H,1H3,(H,18,20)/b14-13+
InChIKeyXAYVOKMKODQEJZ-BUHFOSPRSA-N
MW285.73 g/mol
LogP3.07
Rot. Bonds2

About (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide

(2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide (PubChem CID 2387055) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide.

Molecular Properties

Compound Name(2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide
PubChem CID2387055
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name(2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide
SMILESCN1C=CC=C/C1=C(/C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O/c1-19-9-3-2-4-14(19)13(10-17)15(20)18-12-7-5-11(16)6-8-12/h2-9H,1H3,(H,18,20)/b14-13+
InChIKeyXAYVOKMKODQEJZ-BUHFOSPRSA-N
XLogP3.07
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide?
The IUPAC name of (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide (CID 2387055) is (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide.
What is the SMILES notation for (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide?
The canonical SMILES for (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide is CN1C=CC=C/C1=C(/C#N)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide?
The InChIKey is XAYVOKMKODQEJZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-19-9-3-2-4-14(19)13(10-17)15(20)18-12-7-5-11(16)6-8-12/h2-9H,1H3,(H,18,20)/b14-13+.
What are the key properties of (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide?
(2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide has a molecular weight of 285.73 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-chlorophenyl)-2-cyano-2-(1-methyl-2-pyridinylidene)acetamide is sourced from PubChem (CID 2387055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).