ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate

C11H14BrNO3 — CID 21243575

IUPACethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate
SMILES[H]/N=C1\CCCC(=O)\C1=C(\CBr)C(=O)OCC
InChIInChI=1S/C11H14BrNO3/c1-2-16-11(15)7(6-12)10-8(13)4-3-5-9(10)14/h13H,2-6H2,1H3/b10-7-,13-8+
InChIKeyYIHJLVSDXOUZJE-DOLWDEDMSA-N
MW288.14 g/mol
LogP2.01
Rot. Bonds3

About ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate

ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate (PubChem CID 21243575) 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-6-oxocyclohexylidene)propanoate.

Molecular Properties

Compound Nameethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate
PubChem CID21243575
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Nameethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate
SMILES[H]/N=C1\CCCC(=O)\C1=C(\CBr)C(=O)OCC
InChIInChI=1S/C11H14BrNO3/c1-2-16-11(15)7(6-12)10-8(13)4-3-5-9(10)14/h13H,2-6H2,1H3/b10-7-,13-8+
InChIKeyYIHJLVSDXOUZJE-DOLWDEDMSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate?
The IUPAC name of ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate (CID 21243575) is ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate.
What is the SMILES notation for ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate?
The canonical SMILES for ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate is [H]/N=C1\CCCC(=O)\C1=C(\CBr)C(=O)OCC.
What is the InChIKey of ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate?
The InChIKey is YIHJLVSDXOUZJE-DOLWDEDMSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-16-11(15)7(6-12)10-8(13)4-3-5-9(10)14/h13H,2-6H2,1H3/b10-7-,13-8+.
What are the key properties of ethyl (2E)-3-bromo-2-(2-imino-6-oxocyclohexylidene)propanoate?
ethyl (2E)-3-bromo-2-(2-imino-6-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-6-oxocyclohexylidene)propanoate is sourced from PubChem (CID 21243575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).