ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate

C11H8Cl2N4O4 — CID 5333581

IUPACethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1cc(Cl)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H8Cl2N4O4/c1-2-21-11(18)9(5-14)16-15-8-3-7(13)10(17(19)20)4-6(8)12/h3-4,15H,2H2,1H3/b16-9+
InChIKeyAOOUGHMHVVKTRR-CXUHLZMHSA-N
MW331.12 g/mol
LogP2.76
Rot. Bonds5

About ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate

ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate (PubChem CID 5333581) has the molecular formula C11H8Cl2N4O4 and a molecular weight of 331.12 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate
PubChem CID5333581
Molecular FormulaC11H8Cl2N4O4
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Nameethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1cc(Cl)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H8Cl2N4O4/c1-2-21-11(18)9(5-14)16-15-8-3-7(13)10(17(19)20)4-6(8)12/h3-4,15H,2H2,1H3/b16-9+
InChIKeyAOOUGHMHVVKTRR-CXUHLZMHSA-N
XLogP2.76
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 52.76
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 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
CID 568791
(1Z)-2-amino-N-(2-chloro-5-fluoro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978153
ethyl (2Z)-2-[(4-benzamido-5-chloro-2-methoxyphenyl)hydrazinylidene]-2-cyanoacetate
CID 5456548
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
CID 6895831
methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide
CID 57376629
ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 998932
2-[(5-chloro-4-methyl-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337608
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate (CID 5333581) is ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate is CCOC(=O)/C(C#N)=N/Nc1cc(Cl)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is AOOUGHMHVVKTRR-CXUHLZMHSA-N. The full InChI is InChI=1S/C11H8Cl2N4O4/c1-2-21-11(18)9(5-14)16-15-8-3-7(13)10(17(19)20)4-6(8)12/h3-4,15H,2H2,1H3/b16-9+.
What are the key properties of ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate?
ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 331.12 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 5333581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).