(1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide

C6H5Cl3N4O2 — CID 117063855

IUPAC(1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide
SMILESCO/N=C(\C#N)C(=O)N/N=C/C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl3N4O2/c1-15-13-4(2-10)5(14)12-11-3-6(7,8)9/h3H,1H3,(H,12,14)/b11-3+,13-4+
InChIKeyKEDDAIJIVUPALN-GFZHYVKTSA-N
MW271.49 g/mol
LogP0.98
Rot. Bonds3

About (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide

(1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide (PubChem CID 117063855) has the molecular formula C6H5Cl3N4O2 and a molecular weight of 271.49 g/mol. Its IUPAC name is (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide
PubChem CID117063855
Molecular FormulaC6H5Cl3N4O2
Molecular Weight271.49 g/mol
Exact Mass269.95
IUPAC Name(1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide
SMILESCO/N=C(\C#N)C(=O)N/N=C/C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl3N4O2/c1-15-13-4(2-10)5(14)12-11-3-6(7,8)9/h3H,1H3,(H,12,14)/b11-3+,13-4+
InChIKeyKEDDAIJIVUPALN-GFZHYVKTSA-N
XLogP0.98
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.49
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(2-cyano-2-methoxyiminoacetyl)carbamic acid
CID 91248442
2-acetamido-N-methoxy-2-oxoethanimidoyl cyanide
CID 91361912
2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 88683228
N-methoxy-2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethanimidoyl cyanide
CID 54155508
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 5364079
(1Z)-2-(cyclopropylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 88846142
2-(cyclopropylmethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 154103046
(1Z)-2-[(5-chloro-2-pyridinyl)amino]-N-methoxy-2-oxoethanimidoyl cyanide
CID 134122207
[(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate
CID 21409341
2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid
CID 23274937
2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid
CID 23275236
N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 88721475

Frequently Asked Questions

What is the IUPAC name of (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide?
The IUPAC name of (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide (CID 117063855) is (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide?
The canonical SMILES for (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide is CO/N=C(\C#N)C(=O)N/N=C/C(Cl)(Cl)Cl.
What is the InChIKey of (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide?
The InChIKey is KEDDAIJIVUPALN-GFZHYVKTSA-N. The full InChI is InChI=1S/C6H5Cl3N4O2/c1-15-13-4(2-10)5(14)12-11-3-6(7,8)9/h3H,1H3,(H,12,14)/b11-3+,13-4+.
What are the key properties of (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide?
(1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide has a molecular weight of 271.49 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide is sourced from PubChem (CID 117063855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).