2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide

C16H14Cl2N4O2 — CID 78155274

IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide
SMILESCC(C)(C)c1cc(C(=O)C(C#N)=NNc2cccc(Cl)c2Cl)no1
InChIInChI=1S/C16H14Cl2N4O2/c1-16(2,3)13-7-11(22-24-13)15(23)12(8-19)21-20-10-6-4-5-9(17)14(10)18/h4-7,20H,1-3H3
InChIKeyFBSNXVYNQVEBEI-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.45
Rot. Bonds4

About 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide

2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide (PubChem CID 78155274) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide
PubChem CID78155274
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide
SMILESCC(C)(C)c1cc(C(=O)C(C#N)=NNc2cccc(Cl)c2Cl)no1
InChIInChI=1S/C16H14Cl2N4O2/c1-16(2,3)13-7-11(22-24-13)15(23)12(8-19)21-20-10-6-4-5-9(17)14(10)18/h4-7,20H,1-3H3
InChIKeyFBSNXVYNQVEBEI-UHFFFAOYSA-N
XLogP4.45
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 71711932
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide
CID 71712071
2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
CID 78155214
(1E)-2-(2-chlorophenyl)-N-(2-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410477
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
CID 5410483
(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
CID 2744918
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide
CID 123330452
(1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide
CID 14012285
3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide
CID 57376629
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-dichlorobenzamide
CID 59381180
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide (CID 78155274) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide is CC(C)(C)c1cc(C(=O)C(C#N)=NNc2cccc(Cl)c2Cl)no1.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is FBSNXVYNQVEBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c1-16(2,3)13-7-11(22-24-13)15(23)12(8-19)21-20-10-6-4-5-9(17)14(10)18/h4-7,20H,1-3H3.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide?
2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 365.22 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 78155274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).