ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate

C11H9Cl3N2O3 — CID 134112648

IUPACethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate
SMILESCCOC(=O)C(=O)N/N=C/c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H9Cl3N2O3/c1-2-19-11(18)10(17)16-15-5-6-7(12)3-4-8(13)9(6)14/h3-5H,2H2,1H3,(H,16,17)/b15-5+
InChIKeyIYUWYYVSFJKBMC-PJQLUOCWSA-N
MW323.56 g/mol
LogP2.66
Rot. Bonds3

About ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate

ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate (PubChem CID 134112648) has the molecular formula C11H9Cl3N2O3 and a molecular weight of 323.56 g/mol. Its IUPAC name is ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate
PubChem CID134112648
Molecular FormulaC11H9Cl3N2O3
Molecular Weight323.56 g/mol
Exact Mass321.97
IUPAC Nameethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate
SMILESCCOC(=O)C(=O)N/N=C/c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H9Cl3N2O3/c1-2-19-11(18)10(17)16-15-5-6-7(12)3-4-8(13)9(6)14/h3-5H,2H2,1H3,(H,16,17)/b15-5+
InChIKeyIYUWYYVSFJKBMC-PJQLUOCWSA-N
XLogP2.66
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.56
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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

ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate
CID 5039258
N'-[(2,6-dichlorophenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4253196
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
ethyl N-[(Z)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 5399198
ethyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 6861622
2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]ethanol
CID 110507501
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(4-ethoxyphenoxy)acetamide
CID 19189673
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate
CID 67271823
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide
CID 136734200
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-methylanilino]-2-oxoacetate
CID 12897321
N-[(3,6-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137151231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate?
The IUPAC name of ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate (CID 134112648) is ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate is CCOC(=O)C(=O)N/N=C/c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate?
The InChIKey is IYUWYYVSFJKBMC-PJQLUOCWSA-N. The full InChI is InChI=1S/C11H9Cl3N2O3/c1-2-19-11(18)10(17)16-15-5-6-7(12)3-4-8(13)9(6)14/h3-5H,2H2,1H3,(H,16,17)/b15-5+.
What are the key properties of ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate?
ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate has a molecular weight of 323.56 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate is sourced from PubChem (CID 134112648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).