(E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide

C11H8Cl2N2O — CID 138683291

IUPAC(E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide
SMILESC/C(=C(/C#N)C(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl2N2O/c1-6(9(5-14)11(15)16)8-3-2-7(12)4-10(8)13/h2-4H,1H3,(H2,15,16)/b9-6+
InChIKeyMJNZHUHCIXDTLG-RMKNXTFCSA-N
MW255.10 g/mol
LogP2.78
Rot. Bonds2

About (E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide

(E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide (PubChem CID 138683291) has the molecular formula C11H8Cl2N2O and a molecular weight of 255.10 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide
PubChem CID138683291
Molecular FormulaC11H8Cl2N2O
Molecular Weight255.10 g/mol
Exact Mass254.00
IUPAC Name(E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide
SMILESC/C(=C(/C#N)C(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl2N2O/c1-6(9(5-14)11(15)16)8-3-2-7(12)4-10(8)13/h2-4H,1H3,(H2,15,16)/b9-6+
InChIKeyMJNZHUHCIXDTLG-RMKNXTFCSA-N
XLogP2.78
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,4-dichlorophenyl)but-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide (CID 138683291) is (E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide is C/C(=C(/C#N)C(N)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide?
The InChIKey is MJNZHUHCIXDTLG-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H8Cl2N2O/c1-6(9(5-14)11(15)16)8-3-2-7(12)4-10(8)13/h2-4H,1H3,(H2,15,16)/b9-6+.
What are the key properties of (E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide?
(E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide has a molecular weight of 255.10 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,4-dichlorophenyl)but-2-enamide is sourced from PubChem (CID 138683291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).