ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate

C12H5Cl5N2O5 — CID 88839635

IUPACethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate
SMILESCCOC(=O)/C(C#N)=N\OC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H5Cl5N2O5/c1-2-22-11(20)4(3-18)19-24-12(21)23-10-8(16)6(14)5(13)7(15)9(10)17/h2H2,1H3/b19-4-
InChIKeyCQKQVDHOEFRFBR-PVOVUMCXSA-N
MW434.45 g/mol
LogP4.91
Rot. Bonds4

About ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate

ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate (PubChem CID 88839635) has the molecular formula C12H5Cl5N2O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate
PubChem CID88839635
Molecular FormulaC12H5Cl5N2O5
Molecular Weight434.45 g/mol
Exact Mass431.86
IUPAC Nameethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate
SMILESCCOC(=O)/C(C#N)=N\OC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H5Cl5N2O5/c1-2-22-11(20)4(3-18)19-24-12(21)23-10-8(16)6(14)5(13)7(15)9(10)17/h2H2,1H3/b19-4-
InChIKeyCQKQVDHOEFRFBR-PVOVUMCXSA-N
XLogP4.91
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate 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

ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
CID 54285299
ethyl (2E)-2-[bis(dimethylamino)methoxyimino]-2-cyanoacetate
CID 73357406
ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate
CID 59360860
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate
CID 59360861
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate
CID 134891403
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl (2Z)-2-cyano-2-[dimethylamino(piperidin-1-ium-1-yl)methoxy]iminoacetate;pentafluoro-λ5-phosphane;fluoride
CID 91103603
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate
CID 88659258

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate (CID 88839635) is ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate is CCOC(=O)/C(C#N)=N\OC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate?
The InChIKey is CQKQVDHOEFRFBR-PVOVUMCXSA-N. The full InChI is InChI=1S/C12H5Cl5N2O5/c1-2-22-11(20)4(3-18)19-24-12(21)23-10-8(16)6(14)5(13)7(15)9(10)17/h2H2,1H3/b19-4-.
What are the key properties of ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate?
ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate has a molecular weight of 434.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate is sourced from PubChem (CID 88839635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).