N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide

C15H9Cl2N3O — CID 830569

IUPACN-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)cc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C15H9Cl2N3O/c16-11-6-7-13(12(17)8-11)19-20-14(9-18)15(21)10-4-2-1-3-5-10/h1-8,19H
InChIKeyLBOKQFNFMLTYBS-UHFFFAOYSA-N
MW318.16 g/mol
LogP4.17
Rot. Bonds4

About N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide

N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide (PubChem CID 830569) has the molecular formula C15H9Cl2N3O and a molecular weight of 318.16 g/mol. Its IUPAC name is N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide.

Molecular Properties

Compound NameN-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
PubChem CID830569
Molecular FormulaC15H9Cl2N3O
Molecular Weight318.16 g/mol
Exact Mass317.01
IUPAC NameN-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)cc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C15H9Cl2N3O/c16-11-6-7-13(12(17)8-11)19-20-14(9-18)15(21)10-4-2-1-3-5-10/h1-8,19H
InChIKeyLBOKQFNFMLTYBS-UHFFFAOYSA-N
XLogP4.17
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 54.17
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

(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546
N-(2,4-dichlorophenyl)benzenecarbohydrazonoyl chloride
CID 85434851
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
CID 5410483
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
CID 587095
2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide
CID 73122114
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
CID 5441374
(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
CID 87996914
2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
CID 86045353
(1E)-2-(2-chlorophenyl)-N-(2-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410477
(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 84819208

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide?
The IUPAC name of N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide (CID 830569) is N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide.
What is the SMILES notation for N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide?
The canonical SMILES for N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide is N#CC(=NNc1ccc(Cl)cc1Cl)C(=O)c1ccccc1.
What is the InChIKey of N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide?
The InChIKey is LBOKQFNFMLTYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O/c16-11-6-7-13(12(17)8-11)19-20-14(9-18)15(21)10-4-2-1-3-5-10/h1-8,19H.
What are the key properties of N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide?
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide has a molecular weight of 318.16 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide is sourced from PubChem (CID 830569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).