N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide

C14H12Cl2N2O — CID 72689361

IUPACN-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NC(C#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O/c1-2-3-4-8-13(19)18-12(9-17)10-6-5-7-11(15)14(10)16/h2-8,12H,1H3,(H,18,19)
InChIKeyYGEIZVZYAHVASH-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.81
Rot. Bonds4

About N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide

N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide (PubChem CID 72689361) has the molecular formula C14H12Cl2N2O and a molecular weight of 295.17 g/mol. Its IUPAC name is N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide.

Molecular Properties

Compound NameN-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide
PubChem CID72689361
Molecular FormulaC14H12Cl2N2O
Molecular Weight295.17 g/mol
Exact Mass294.03
IUPAC NameN-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NC(C#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O/c1-2-3-4-8-13(19)18-12(9-17)10-6-5-7-11(15)14(10)16/h2-8,12H,1H3,(H,18,19)
InChIKeyYGEIZVZYAHVASH-UHFFFAOYSA-N
XLogP3.81
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-N-[1-(2-chlorophenyl)ethyl]hexa-2,4-dienamide
CID 47101745
N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
CID 124593522
N-[(R)-cyano-(2,3-dichlorophenyl)methyl]-2-(methoxymethyl)benzamide
CID 124593537
N-[cyano-(2,3-dichlorophenyl)methyl]-2-(cyclopropylmethoxy)acetamide
CID 56784314
(E)-N-[[[(E)-but-2-enoyl]amino]-(2-chlorophenyl)methyl]but-2-enamide
CID 132579335
N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166287454
N-[cyano-(2,3-dichlorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 122134746
2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 112500817
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
2-(2,3-dichlorophenyl)-2-isocyanatoacetonitrile
CID 82884241
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
CID 86904225

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide?
The IUPAC name of N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide (CID 72689361) is N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide.
What is the SMILES notation for N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide?
The canonical SMILES for N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide is CC=CC=CC(=O)NC(C#N)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide?
The InChIKey is YGEIZVZYAHVASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O/c1-2-3-4-8-13(19)18-12(9-17)10-6-5-7-11(15)14(10)16/h2-8,12H,1H3,(H,18,19).
What are the key properties of N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide?
N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide has a molecular weight of 295.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide is sourced from PubChem (CID 72689361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).