methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate

C11H10N4O6S — CID 23276013

IUPACmethyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1ccc([N+](=O)[O-])cc1S(C)(=O)=O
InChIInChI=1S/C11H10N4O6S/c1-21-11(16)9(6-12)14-13-8-4-3-7(15(17)18)5-10(8)22(2,19)20/h3-5,13H,1-2H3
InChIKeyFFQMPIIYGFEYED-UHFFFAOYSA-N
MW326.29 g/mol
LogP0.46
Rot. Bonds5

About methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate

methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate (PubChem CID 23276013) has the molecular formula C11H10N4O6S and a molecular weight of 326.29 g/mol. Its IUPAC name is methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate
PubChem CID23276013
Molecular FormulaC11H10N4O6S
Molecular Weight326.29 g/mol
Exact Mass326.03
IUPAC Namemethyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1ccc([N+](=O)[O-])cc1S(C)(=O)=O
InChIInChI=1S/C11H10N4O6S/c1-21-11(16)9(6-12)14-13-8-4-3-7(15(17)18)5-10(8)22(2,19)20/h3-5,13H,1-2H3
InChIKeyFFQMPIIYGFEYED-UHFFFAOYSA-N
XLogP0.46
TPSA151.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
CID 568791
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
dimethyl (E,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]pent-2-enedioate
CID 23265733
(1E)-2-amino-N-(2-fluoro-5-nitroanilino)-2-oxoethanimidoyl cyanide
CID 6110450
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 5361268
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate (CID 23276013) is methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate is COC(=O)C(C#N)=NNc1ccc([N+](=O)[O-])cc1S(C)(=O)=O.
What is the InChIKey of methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is FFQMPIIYGFEYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O6S/c1-21-11(16)9(6-12)14-13-8-4-3-7(15(17)18)5-10(8)22(2,19)20/h3-5,13H,1-2H3.
What are the key properties of methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate?
methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 326.29 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 23276013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).