ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate

C12H9IN4O2 — CID 169337413

IUPACethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)ccc1NN=C(C#N)C#N
InChIInChI=1S/C12H9IN4O2/c1-2-19-12(18)10-5-8(13)3-4-11(10)17-16-9(6-14)7-15/h3-5,17H,2H2,1H3
InChIKeyXOXWNFRUZWVWIM-UHFFFAOYSA-N
MW368.13 g/mol
LogP2.28
Rot. Bonds4

About ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate

ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate (PubChem CID 169337413) has the molecular formula C12H9IN4O2 and a molecular weight of 368.13 g/mol. Its IUPAC name is ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate
PubChem CID169337413
Molecular FormulaC12H9IN4O2
Molecular Weight368.13 g/mol
Exact Mass367.98
IUPAC Nameethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)ccc1NN=C(C#N)C#N
InChIInChI=1S/C12H9IN4O2/c1-2-19-12(18)10-5-8(13)3-4-11(10)17-16-9(6-14)7-15/h3-5,17H,2H2,1H3
InChIKeyXOXWNFRUZWVWIM-UHFFFAOYSA-N
XLogP2.28
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.13
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', '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

ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
2-[(2-ethoxy-5-iodophenyl)hydrazinylidene]propanedinitrile
CID 169341191
2-[(2-chloro-4-iodophenyl)hydrazinylidene]propanedinitrile
CID 169337512
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate
CID 168566438
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826980
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169341935
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-N-methylbenzamide
CID 169338329
ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
CID 141427172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate?
The IUPAC name of ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate (CID 169337413) is ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate.
What is the SMILES notation for ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate?
The canonical SMILES for ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate is CCOC(=O)c1cc(I)ccc1NN=C(C#N)C#N.
What is the InChIKey of ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate?
The InChIKey is XOXWNFRUZWVWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN4O2/c1-2-19-12(18)10-5-8(13)3-4-11(10)17-16-9(6-14)7-15/h3-5,17H,2H2,1H3.
What are the key properties of ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate?
ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate has a molecular weight of 368.13 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(dicyanomethylidene)hydrazinyl]-5-iodobenzoate is sourced from PubChem (CID 169337413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).