ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate

C11H10BrN3O2 — CID 676874

IUPACethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=NNc1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O2/c1-2-17-11(16)10(7-13)15-14-9-5-3-8(12)4-6-9/h3-6,14H,2H2,1H3
InChIKeyMIIDWYHCQGZJDD-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate

ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate (PubChem CID 676874) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate
PubChem CID676874
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Nameethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=NNc1ccc(Br)cc1
InChIInChI=1S/C11H10BrN3O2/c1-2-17-11(16)10(7-13)15-14-9-5-3-8(12)4-6-9/h3-6,14H,2H2,1H3
InChIKeyMIIDWYHCQGZJDD-UHFFFAOYSA-N
XLogP2.30
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate?
The IUPAC name of ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate (CID 676874) is ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate is CCOC(=O)C(C#N)=NNc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate?
The InChIKey is MIIDWYHCQGZJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-2-17-11(16)10(7-13)15-14-9-5-3-8(12)4-6-9/h3-6,14H,2H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate?
ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate has a molecular weight of 296.12 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-cyanoacetate is sourced from PubChem (CID 676874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).