2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide

C12H9Cl2N3O — CID 2818912

IUPAC2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)c(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C12H9Cl2N3O/c13-9-4-3-8(5-10(9)14)16-17-11(6-15)12(18)7-1-2-7/h3-5,7,16H,1-2H2
InChIKeyTWIPWLJATQLORT-UHFFFAOYSA-N
MW282.13 g/mol
LogP3.26
Rot. Bonds4

About 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide

2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide (PubChem CID 2818912) has the molecular formula C12H9Cl2N3O and a molecular weight of 282.13 g/mol. Its IUPAC name is 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide
PubChem CID2818912
Molecular FormulaC12H9Cl2N3O
Molecular Weight282.13 g/mol
Exact Mass281.01
IUPAC Name2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)c(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C12H9Cl2N3O/c13-9-4-3-8(5-10(9)14)16-17-11(6-15)12(18)7-1-2-7/h3-5,7,16H,1-2H2
InChIKeyTWIPWLJATQLORT-UHFFFAOYSA-N
XLogP3.26
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 53.26
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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Related Compounds

(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
CID 56693581
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
CID 587095
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
(1E)-N-(4-chloroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 177461949
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
(1Z)-2-amino-N-[3-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976419
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
2-chloro-5-[2-(dicyanomethylidene)hydrazinyl]-N,N-dimethylbenzamide
CID 169338231
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
N-[6-(3,4-dichloroanilino)pyridazin-3-yl]cyclopropanecarboxamide
CID 113050746
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide (CID 2818912) is 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide is N#CC(=NNc1ccc(Cl)c(Cl)c1)C(=O)C1CC1.
What is the InChIKey of 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is TWIPWLJATQLORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O/c13-9-4-3-8(5-10(9)14)16-17-11(6-15)12(18)7-1-2-7/h3-5,7,16H,1-2H2.
What are the key properties of 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide?
2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 282.13 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 2818912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).