ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate

C12H13BrN2O3 — CID 155009615

IUPACethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(\O)c1ccc(Br)cn1
InChIInChI=1S/C12H13BrN2O3/c1-3-18-12(17)10(7(2)14)11(16)9-5-4-8(13)6-15-9/h4-6,14,16H,3H2,1-2H3/b11-10+,14-7+
InChIKeyXISNLWVCBZOJQL-QFPWAJRASA-N
MW313.15 g/mol
LogP2.72
Rot. Bonds4

About ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate

ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate (PubChem CID 155009615) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate
PubChem CID155009615
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Nameethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate
SMILES[H]/N=C(C)/C(C(=O)OCC)=C(\O)c1ccc(Br)cn1
InChIInChI=1S/C12H13BrN2O3/c1-3-18-12(17)10(7(2)14)11(16)9-5-4-8(13)6-15-9/h4-6,14,16H,3H2,1-2H3/b11-10+,14-7+
InChIKeyXISNLWVCBZOJQL-QFPWAJRASA-N
XLogP2.72
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-bromopyridine-2-carbonyl)-3-oxobutanoate
CID 155009705
ethyl (E)-4,4,4-trideuterio-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135957281
bromomethane;ethane;ethyl 2-iminopropanoate;toluene
CID 142411253
ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate
CID 6825854
5-bromopyridine-2-carboxylic acid;hydrazine
CID 161359916
ethyl 2-(2-amino-5-bromophenyl)-2-iminoacetate
CID 142835798
ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
CID 153192263
ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate
CID 170618956
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]acetate
CID 62958002
methyl 5-bromopyridine-2-carboxylate
CID 7016458
(5-bromo-2-pyridinyl)methyl acetate
CID 66893537

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate?
The IUPAC name of ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate (CID 155009615) is ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate?
The canonical SMILES for ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate is [H]/N=C(C)/C(C(=O)OCC)=C(\O)c1ccc(Br)cn1.
What is the InChIKey of ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate?
The InChIKey is XISNLWVCBZOJQL-QFPWAJRASA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-3-18-12(17)10(7(2)14)11(16)9-5-4-8(13)6-15-9/h4-6,14,16H,3H2,1-2H3/b11-10+,14-7+.
What are the key properties of ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate?
ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate has a molecular weight of 313.15 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate is sourced from PubChem (CID 155009615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).