(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide

C15H8Cl3N3O — CID 6309546

IUPAC(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8Cl3N3O/c16-10-3-1-9(2-4-10)15(22)14(8-19)21-20-13-6-5-11(17)7-12(13)18/h1-7,20H/b21-14+
InChIKeyNURCWMVJOWDSAD-KGENOOAVSA-N
MW352.61 g/mol
LogP4.82
Rot. Bonds4

About (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide

(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide (PubChem CID 6309546) has the molecular formula C15H8Cl3N3O and a molecular weight of 352.61 g/mol. Its IUPAC name is (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
PubChem CID6309546
Molecular FormulaC15H8Cl3N3O
Molecular Weight352.61 g/mol
Exact Mass350.97
IUPAC Name(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8Cl3N3O/c16-10-3-1-9(2-4-10)15(22)14(8-19)21-20-13-6-5-11(17)7-12(13)18/h1-7,20H/b21-14+
InChIKeyNURCWMVJOWDSAD-KGENOOAVSA-N
XLogP4.82
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
CID 587095
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
CID 5410483
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
CID 86045353
(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
CID 87996914
N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
CID 23275175
(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
CID 5441374
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide
CID 73122114
N-(2,4-dichlorophenyl)benzenecarbohydrazonoyl chloride
CID 85434851

Frequently Asked Questions

What is the IUPAC name of (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide (CID 6309546) is (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is NURCWMVJOWDSAD-KGENOOAVSA-N. The full InChI is InChI=1S/C15H8Cl3N3O/c16-10-3-1-9(2-4-10)15(22)14(8-19)21-20-13-6-5-11(17)7-12(13)18/h1-7,20H/b21-14+.
What are the key properties of (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 352.61 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 6309546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).