(1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide

C15H10Cl2N4O2 — CID 122181940

IUPAC(1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(C2CC2)on1
InChIInChI=1S/C15H10Cl2N4O2/c16-9-3-10(17)5-11(4-9)19-20-13(7-18)15(22)12-6-14(23-21-12)8-1-2-8/h3-6,8,19H,1-2H2/b20-13+
InChIKeyHDJLUSFKQQZNOC-DEDYPNTBSA-N
MW349.18 g/mol
LogP4.03
Rot. Bonds5

About (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide

(1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide (PubChem CID 122181940) has the molecular formula C15H10Cl2N4O2 and a molecular weight of 349.18 g/mol. Its IUPAC name is (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide
PubChem CID122181940
Molecular FormulaC15H10Cl2N4O2
Molecular Weight349.18 g/mol
Exact Mass348.02
IUPAC Name(1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(C2CC2)on1
InChIInChI=1S/C15H10Cl2N4O2/c16-9-3-10(17)5-11(4-9)19-20-13(7-18)15(22)12-6-14(23-21-12)8-1-2-8/h3-6,8,19H,1-2H2/b20-13+
InChIKeyHDJLUSFKQQZNOC-DEDYPNTBSA-N
XLogP4.03
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide (CID 122181940) is (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(C2CC2)on1.
What is the InChIKey of (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is HDJLUSFKQQZNOC-DEDYPNTBSA-N. The full InChI is InChI=1S/C15H10Cl2N4O2/c16-9-3-10(17)5-11(4-9)19-20-13(7-18)15(22)12-6-14(23-21-12)8-1-2-8/h3-6,8,19H,1-2H2/b20-13+.
What are the key properties of (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 349.18 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(5-cyclopropyl-1,2-oxazol-3-yl)-N-(3,5-dichloroanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 122181940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).