methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate

C11H6IN5O4 — CID 169339348

IUPACmethyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(I)c1NN=C(C#N)C#N
InChIInChI=1S/C11H6IN5O4/c1-21-11(18)8-2-7(17(19)20)3-9(12)10(8)16-15-6(4-13)5-14/h2-3,16H,1H3
InChIKeyMUEUGJIAHIANSX-UHFFFAOYSA-N
MW399.10 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate

methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate (PubChem CID 169339348) has the molecular formula C11H6IN5O4 and a molecular weight of 399.10 g/mol. Its IUPAC name is methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
PubChem CID169339348
Molecular FormulaC11H6IN5O4
Molecular Weight399.10 g/mol
Exact Mass398.95
IUPAC Namemethyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(I)c1NN=C(C#N)C#N
InChIInChI=1S/C11H6IN5O4/c1-21-11(18)8-2-7(17(19)20)3-9(12)10(8)16-15-6(4-13)5-14/h2-3,16H,1H3
InChIKeyMUEUGJIAHIANSX-UHFFFAOYSA-N
XLogP1.80
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.10
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
CID 172977678
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
CID 169341313
methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid
CID 169338480
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate?
The IUPAC name of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate (CID 169339348) is methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate?
The canonical SMILES for methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(I)c1NN=C(C#N)C#N.
What is the InChIKey of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate?
The InChIKey is MUEUGJIAHIANSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6IN5O4/c1-21-11(18)8-2-7(17(19)20)3-9(12)10(8)16-15-6(4-13)5-14/h2-3,16H,1H3.
What are the key properties of methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate?
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate has a molecular weight of 399.10 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate is sourced from PubChem (CID 169339348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).