ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate

C11H14BrNO3 — CID 21243574

IUPACethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate
SMILES[H]/N=C1\CCC(=O)C\C1=C(/CBr)C(=O)OCC
InChIInChI=1S/C11H14BrNO3/c1-2-16-11(15)9(6-12)8-5-7(14)3-4-10(8)13/h13H,2-6H2,1H3/b9-8-,13-10+
InChIKeyAHRAZNPUFJCIGQ-JQHRQWORSA-N
MW288.14 g/mol
LogP2.01
Rot. Bonds3

About ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate

ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate (PubChem CID 21243574) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate.

Molecular Properties

Compound Nameethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate
PubChem CID21243574
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Nameethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate
SMILES[H]/N=C1\CCC(=O)C\C1=C(/CBr)C(=O)OCC
InChIInChI=1S/C11H14BrNO3/c1-2-16-11(15)9(6-12)8-5-7(14)3-4-10(8)13/h13H,2-6H2,1H3/b9-8-,13-10+
InChIKeyAHRAZNPUFJCIGQ-JQHRQWORSA-N
XLogP2.01
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate
CID 21243575
ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate
CID 56616073
diethyl 2-cyclopropylidenebutanedioate
CID 69133715
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl 1-imino-2,3-dihydroindene-5-carboxylate
CID 89172914
ethyl 2-amino-2-iminoacetate
CID 19017716
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
CID 71775973
CID 159370772
CID 159370772
ethyl 2,4-dioxoazetidine-1-carboxylate
CID 59960013
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate
CID 44632466

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate?
The IUPAC name of ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate (CID 21243574) is ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate.
What is the SMILES notation for ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate?
The canonical SMILES for ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate is [H]/N=C1\CCC(=O)C\C1=C(/CBr)C(=O)OCC.
What is the InChIKey of ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate?
The InChIKey is AHRAZNPUFJCIGQ-JQHRQWORSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-16-11(15)9(6-12)8-5-7(14)3-4-10(8)13/h13H,2-6H2,1H3/b9-8-,13-10+.
What are the key properties of ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate?
ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate has a molecular weight of 288.14 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-bromo-2-(2-imino-5-oxocyclohexylidene)propanoate is sourced from PubChem (CID 21243574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).