(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide

C13H13Cl2N3O — CID 171377360

IUPAC(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
SMILESCC(C)(C)C(=O)/C(C#N)=N/Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2N3O/c1-13(2,3)12(19)11(7-16)18-17-10-5-8(14)4-9(15)6-10/h4-6,17H,1-3H3/b18-11+
InChIKeyCGCRJPYSNOGMSO-WOJGMQOQSA-N
MW298.17 g/mol
LogP3.90
Rot. Bonds3

About (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide

(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide (PubChem CID 171377360) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
PubChem CID171377360
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
SMILESCC(C)(C)C(=O)/C(C#N)=N/Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H13Cl2N3O/c1-13(2,3)12(19)11(7-16)18-17-10-5-8(14)4-9(15)6-10/h4-6,17H,1-3H3/b18-11+
InChIKeyCGCRJPYSNOGMSO-WOJGMQOQSA-N
XLogP3.90
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide?
The IUPAC name of (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide (CID 171377360) is (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide?
The canonical SMILES for (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide is CC(C)(C)C(=O)/C(C#N)=N/Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide?
The InChIKey is CGCRJPYSNOGMSO-WOJGMQOQSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-13(2,3)12(19)11(7-16)18-17-10-5-8(14)4-9(15)6-10/h4-6,17H,1-3H3/b18-11+.
What are the key properties of (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide?
(1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide has a molecular weight of 298.17 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3,5-dichloroanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide is sourced from PubChem (CID 171377360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).