3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide

C13H12Cl3N3O — CID 57376629

IUPAC3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide
SMILESCC(C)(C)C(=O)C(C#N)=NNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3N3O/c1-13(2,3)12(20)11(6-17)19-18-10-5-8(15)7(14)4-9(10)16/h4-5,18H,1-3H3
InChIKeyPVGGVFZBPCMSTD-UHFFFAOYSA-N
MW332.62 g/mol
LogP4.55
Rot. Bonds3

About 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide

3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide (PubChem CID 57376629) has the molecular formula C13H12Cl3N3O and a molecular weight of 332.62 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide
PubChem CID57376629
Molecular FormulaC13H12Cl3N3O
Molecular Weight332.62 g/mol
Exact Mass331.00
IUPAC Name3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide
SMILESCC(C)(C)C(=O)C(C#N)=NNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3N3O/c1-13(2,3)12(20)11(6-17)19-18-10-5-8(15)7(14)4-9(10)16/h4-5,18H,1-3H3
InChIKeyPVGGVFZBPCMSTD-UHFFFAOYSA-N
XLogP4.55
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.62
LogP ≤ 54.55
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': 'halogenated_ring_1', '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-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
CID 23275175
(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
CID 171377360
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide
CID 5420104
ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate
CID 5333581
methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
CID 138395565
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546
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
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide?
The IUPAC name of 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide (CID 57376629) is 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide.
What is the SMILES notation for 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide?
The canonical SMILES for 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide is CC(C)(C)C(=O)C(C#N)=NNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide?
The InChIKey is PVGGVFZBPCMSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3N3O/c1-13(2,3)12(20)11(6-17)19-18-10-5-8(15)7(14)4-9(10)16/h4-5,18H,1-3H3.
What are the key properties of 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide?
3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide has a molecular weight of 332.62 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide is sourced from PubChem (CID 57376629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).