(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide

C12H10ClN3O — CID 56693581

IUPAC(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1cccc(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C12H10ClN3O/c13-9-2-1-3-10(6-9)15-16-11(7-14)12(17)8-4-5-8/h1-3,6,8,15H,4-5H2/b16-11+
InChIKeyGEVRJNRUOLJINQ-LFIBNONCSA-N
MW247.69 g/mol
LogP2.61
Rot. Bonds4

About (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide

(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide (PubChem CID 56693581) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
PubChem CID56693581
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1cccc(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C12H10ClN3O/c13-9-2-1-3-10(6-9)15-16-11(7-14)12(17)8-4-5-8/h1-3,6,8,15H,4-5H2/b16-11+
InChIKeyGEVRJNRUOLJINQ-LFIBNONCSA-N
XLogP2.61
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.61
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'}

Analyze (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide
CID 53257745
(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide
CID 138502235
(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide
CID 6369153
2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CID 2603
ethyl (1E)-N-(3-chlorophenyl)-2-cyclopropyl-2-oxoethanehydrazonate
CID 134110614
N-(3-chloroanilino)-2-(furan-2-yl)-2-oxoethanimidoyl cyanide
CID 2804250
2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
CID 78155214
(1Z)-2-amino-N-[3-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976419
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide
CID 2740325
(1Z)-2-(3-chloroanilino)-N-(3-chlorophenyl)-2-oxoethanehydrazonoyl chloride
CID 10882442
2-(3-chloroanilino)-1-oxoguanidine
CID 46183330

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide (CID 56693581) is (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1cccc(Cl)c1)C(=O)C1CC1.
What is the InChIKey of (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide?
The InChIKey is GEVRJNRUOLJINQ-LFIBNONCSA-N. The full InChI is InChI=1S/C12H10ClN3O/c13-9-2-1-3-10(6-9)15-16-11(7-14)12(17)8-4-5-8/h1-3,6,8,15H,4-5H2/b16-11+.
What are the key properties of (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide?
(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide has a molecular weight of 247.69 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 56693581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).