ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate

C12H12N4O4 — CID 568791

IUPACethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H12N4O4/c1-3-20-12(17)11(7-13)15-14-10-6-9(16(18)19)5-4-8(10)2/h4-6,14H,3H2,1-2H3
InChIKeyDQYZBKVIULXGPZ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.76
Rot. Bonds5

About ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate

ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate (PubChem CID 568791) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
PubChem CID568791
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Nameethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H12N4O4/c1-3-20-12(17)11(7-13)15-14-10-6-9(16(18)19)5-4-8(10)2/h4-6,14H,3H2,1-2H3
InChIKeyDQYZBKVIULXGPZ-UHFFFAOYSA-N
XLogP1.76
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.76
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

ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate
CID 5333581
2-(2-methyl-5-nitroanilino)guanidine;nitric acid
CID 87270878
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
CID 6895831
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
methyl 2-cyano-2-[(2-methylsulfonyl-4-nitrophenyl)hydrazinylidene]acetate
CID 23276013
(1E)-2-amino-N-(2-fluoro-5-nitroanilino)-2-oxoethanimidoyl cyanide
CID 6110450
2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 5361268
ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 998932
ethyl (2Z)-2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 5430384
methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate (CID 568791) is ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate is CCOC(=O)C(C#N)=NNc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is DQYZBKVIULXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-3-20-12(17)11(7-13)15-14-10-6-9(16(18)19)5-4-8(10)2/h4-6,14H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate?
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 276.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 568791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).