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

C10H8N4O4 — CID 71330620

IUPACmethyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c1-18-10(15)9(6-11)13-12-7-2-4-8(5-3-7)14(16)17/h2-5,12H,1H3
InChIKeyYJUPUHMOCNPISA-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.06
Rot. Bonds4

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

methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate (PubChem CID 71330620) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
PubChem CID71330620
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Namemethyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c1-18-10(15)9(6-11)13-12-7-2-4-8(5-3-7)14(16)17/h2-5,12H,1H3
InChIKeyYJUPUHMOCNPISA-UHFFFAOYSA-N
XLogP1.06
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 5361268
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
(1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide
CID 11449178
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate
CID 23276013
(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
CID 12706509
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
methyl (2E)-2-cyano-2-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
CID 6374240
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
CID 568791

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate (CID 71330620) is methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate is COC(=O)C(C#N)=NNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is YJUPUHMOCNPISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-18-10(15)9(6-11)13-12-7-2-4-8(5-3-7)14(16)17/h2-5,12H,1H3.
What are the key properties of methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate?
methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 248.20 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 71330620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).