(Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide

C11H9Cl3N4O — CID 5286935

IUPAC(Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C(\N)C(Cl)(Cl)Cl)nc1
InChIInChI=1S/C11H9Cl3N4O/c1-6-2-3-8(17-5-6)18-10(19)7(4-15)9(16)11(12,13)14/h2-3,5H,16H2,1H3,(H,17,18,19)/b9-7-
InChIKeyBPICEFQNJLNAQX-CLFYSBASSA-N
MW319.58 g/mol
LogP2.44
Rot. Bonds2

About (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide

(Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide (PubChem CID 5286935) has the molecular formula C11H9Cl3N4O and a molecular weight of 319.58 g/mol. Its IUPAC name is (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide
PubChem CID5286935
Molecular FormulaC11H9Cl3N4O
Molecular Weight319.58 g/mol
Exact Mass317.98
IUPAC Name(Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C(\N)C(Cl)(Cl)Cl)nc1
InChIInChI=1S/C11H9Cl3N4O/c1-6-2-3-8(17-5-6)18-10(19)7(4-15)9(16)11(12,13)14/h2-3,5H,16H2,1H3,(H,17,18,19)/b9-7-
InChIKeyBPICEFQNJLNAQX-CLFYSBASSA-N
XLogP2.44
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide?
The IUPAC name of (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide (CID 5286935) is (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide.
What is the SMILES notation for (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide?
The canonical SMILES for (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C(\N)C(Cl)(Cl)Cl)nc1.
What is the InChIKey of (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide?
The InChIKey is BPICEFQNJLNAQX-CLFYSBASSA-N. The full InChI is InChI=1S/C11H9Cl3N4O/c1-6-2-3-8(17-5-6)18-10(19)7(4-15)9(16)11(12,13)14/h2-3,5H,16H2,1H3,(H,17,18,19)/b9-7-.
What are the key properties of (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide?
(Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide has a molecular weight of 319.58 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4,4,4-trichloro-2-cyano-N-(5-methyl-2-pyridinyl)but-2-enamide is sourced from PubChem (CID 5286935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).