N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide

C16H11Cl2N3O2 — CID 830587

IUPACN-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
SMILESCOc1ccc(C(=O)C(C#N)=NNc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C16H11Cl2N3O2/c1-23-11-7-5-10(6-8-11)16(22)14(9-19)20-21-15-12(17)3-2-4-13(15)18/h2-8,21H,1H3
InChIKeyHKUXVNOSUCDVFS-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.18
Rot. Bonds5

About N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide

N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide (PubChem CID 830587) has the molecular formula C16H11Cl2N3O2 and a molecular weight of 348.19 g/mol. Its IUPAC name is N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound NameN-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
PubChem CID830587
Molecular FormulaC16H11Cl2N3O2
Molecular Weight348.19 g/mol
Exact Mass347.02
IUPAC NameN-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
SMILESCOc1ccc(C(=O)C(C#N)=NNc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C16H11Cl2N3O2/c1-23-11-7-5-10(6-8-11)16(22)14(9-19)20-21-15-12(17)3-2-4-13(15)18/h2-8,21H,1H3
InChIKeyHKUXVNOSUCDVFS-UHFFFAOYSA-N
XLogP4.18
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1Z)-2-(4-methoxyphenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 6537844
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
CID 5410483
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
methyl (2Z)-2-cyano-2-[(2,4,6-trichlorophenyl)hydrazinylidene]acetate
CID 6199684
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546
(1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 134125805
(1E)-N-(3,5-dichloroanilino)-2-(3,4-dimethoxyphenyl)-2-oxoethanimidoyl cyanide
CID 135348499
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
CID 587095
(1E)-2-(2-chlorophenyl)-N-(2-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410477

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide?
The IUPAC name of N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide (CID 830587) is N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide is COc1ccc(C(=O)C(C#N)=NNc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide?
The InChIKey is HKUXVNOSUCDVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2/c1-23-11-7-5-10(6-8-11)16(22)14(9-19)20-21-15-12(17)3-2-4-13(15)18/h2-8,21H,1H3.
What are the key properties of N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide?
N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide has a molecular weight of 348.19 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 830587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).