ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate

C11H11IN2O3 — CID 5039258

IUPACethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)NN=Cc1cccc(I)c1
InChIInChI=1S/C11H11IN2O3/c1-2-17-11(16)10(15)14-13-7-8-4-3-5-9(12)6-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyZSMMCGLPLLBSMI-UHFFFAOYSA-N
MW346.12 g/mol
LogP1.30
Rot. Bonds3

About ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate

ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate (PubChem CID 5039258) has the molecular formula C11H11IN2O3 and a molecular weight of 346.12 g/mol. Its IUPAC name is ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate
PubChem CID5039258
Molecular FormulaC11H11IN2O3
Molecular Weight346.12 g/mol
Exact Mass345.98
IUPAC Nameethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)NN=Cc1cccc(I)c1
InChIInChI=1S/C11H11IN2O3/c1-2-17-11(16)10(15)14-13-7-8-4-3-5-9(12)6-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyZSMMCGLPLLBSMI-UHFFFAOYSA-N
XLogP1.30
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-N'-[(E)-(3-iodophenyl)methylideneamino]oxamide
CID 56695207
2-(2,4-dimethylphenyl)-N-[(E)-(3-iodophenyl)methylideneamino]acetamide
CID 99944759
ethyl N-[(3-methylphenyl)methylideneamino]carbamate
CID 2692645
ethyl N-[(E)-(3-hydroxyphenyl)methylideneamino]carbamate
CID 6861610
N-[(Z)-(3-iodophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 41065971
ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate
CID 134112648
3-iodo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5499709
2-(4-fluoroanilino)-N-[(Z)-(3-iodophenyl)methylideneamino]acetamide
CID 126361431
2-[2-(3-chloro-2-iodophenyl)ethyl]-1-[(E)-(3-iodophenyl)methylideneamino]guanidine
CID 87715347
N-[(3-iodophenyl)methylideneamino]pyridine-4-carboxamide
CID 1379950
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-iodobenzamide
CID 5332284
ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
CID 71605229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate (CID 5039258) is ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate is CCOC(=O)C(=O)NN=Cc1cccc(I)c1.
What is the InChIKey of ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate?
The InChIKey is ZSMMCGLPLLBSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O3/c1-2-17-11(16)10(15)14-13-7-8-4-3-5-9(12)6-8/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate?
ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate has a molecular weight of 346.12 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate is sourced from PubChem (CID 5039258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).