ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate

C12H14BrN3O2 — CID 6825854

IUPACethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate
SMILES[H]/N=C(\C)C(=NNc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C12H14BrN3O2/c1-3-18-12(17)11(8(2)14)16-15-10-6-4-9(13)5-7-10/h4-7,14-15H,3H2,1-2H3/b14-8+,16-11?
InChIKeyVNHOCGMMTBSGRO-YMPRBICMSA-N
MW312.17 g/mol
LogP2.82
Rot. Bonds5

About ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate

ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate (PubChem CID 6825854) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate
PubChem CID6825854
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Nameethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate
SMILES[H]/N=C(\C)C(=NNc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C12H14BrN3O2/c1-3-18-12(17)11(8(2)14)16-15-10-6-4-9(13)5-7-10/h4-7,14-15H,3H2,1-2H3/b14-8+,16-11?
InChIKeyVNHOCGMMTBSGRO-YMPRBICMSA-N
XLogP2.82
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
CID 6011871
(3Z)-3-[(4-chlorophenyl)hydrazinylidene]-4-iminopentan-2-one
CID 101027976
ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate
CID 6024677
ethyl 2-bromo-2-[(4-chlorophenyl)hydrazinylidene]acetate
CID 71443533
ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 177429263
ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
CID 7722003
N-(4-bromophenyl)-2-oxopropanehydrazonoyl chloride
CID 2771519
ethyl 3-(carbamothioylhydrazinylidene)-2-[(3,4-dimethylphenyl)hydrazinylidene]butanoate
CID 6812829
ethyl (2E)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-(phenylhydrazinylidene)butanoate
CID 98518108
ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate
CID 155009615
2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid
CID 174928628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate?
The IUPAC name of ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate (CID 6825854) is ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate is [H]/N=C(\C)C(=NNc1ccc(Br)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate?
The InChIKey is VNHOCGMMTBSGRO-YMPRBICMSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-3-18-12(17)11(8(2)14)16-15-10-6-4-9(13)5-7-10/h4-7,14-15H,3H2,1-2H3/b14-8+,16-11?.
What are the key properties of ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate?
ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate has a molecular weight of 312.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate is sourced from PubChem (CID 6825854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).