2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide

C15H7Cl4N3O — CID 73122114

IUPAC2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide
SMILESN#CC(=NNc1c(Cl)cc(Cl)cc1Cl)C(=O)c1ccccc1Cl
InChIInChI=1S/C15H7Cl4N3O/c16-8-5-11(18)14(12(19)6-8)22-21-13(7-20)15(23)9-3-1-2-4-10(9)17/h1-6,22H
InChIKeyBRRWQCIRUSQQKZ-UHFFFAOYSA-N
MW387.05 g/mol
LogP5.47
Rot. Bonds4

About 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide

2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide (PubChem CID 73122114) has the molecular formula C15H7Cl4N3O and a molecular weight of 387.05 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide
PubChem CID73122114
Molecular FormulaC15H7Cl4N3O
Molecular Weight387.05 g/mol
Exact Mass384.93
IUPAC Name2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide
SMILESN#CC(=NNc1c(Cl)cc(Cl)cc1Cl)C(=O)c1ccccc1Cl
InChIInChI=1S/C15H7Cl4N3O/c16-8-5-11(18)14(12(19)6-8)22-21-13(7-20)15(23)9-3-1-2-4-10(9)17/h1-6,22H
InChIKeyBRRWQCIRUSQQKZ-UHFFFAOYSA-N
XLogP5.47
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.05
LogP ≤ 55.47
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-(2-chlorophenyl)-N-(2-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410477
methyl (2Z)-2-cyano-2-[(2,4,6-trichlorophenyl)hydrazinylidene]acetate
CID 6199684
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
2-[(Z)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol
CID 137300721
N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 830587
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
CID 5410483
2-chloro-N'-(2,4,6-trichlorophenyl)benzohydrazide
CID 3981550
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
CID 587095
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
CID 5441374
(1Z)-2-amino-N-(2,4-dichloro-6-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931915

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide?
The IUPAC name of 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide (CID 73122114) is 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide.
What is the SMILES notation for 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide?
The canonical SMILES for 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide is N#CC(=NNc1c(Cl)cc(Cl)cc1Cl)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide?
The InChIKey is BRRWQCIRUSQQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl4N3O/c16-8-5-11(18)14(12(19)6-8)22-21-13(7-20)15(23)9-3-1-2-4-10(9)17/h1-6,22H.
What are the key properties of 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide?
2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide has a molecular weight of 387.05 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-oxo-N-(2,4,6-trichloroanilino)ethanimidoyl cyanide is sourced from PubChem (CID 73122114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).