ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate

C12H16BrNO3 — CID 56616073

IUPACethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate
SMILES[H]/N=C1\CC(C)CC(=O)C1=C(CBr)C(=O)OCC
InChIInChI=1S/C12H16BrNO3/c1-3-17-12(16)8(6-13)11-9(14)4-7(2)5-10(11)15/h7,14H,3-6H2,1-2H3/b11-8?,14-9+
InChIKeyYBOBGZCVGFBVMO-MMBCCGJPSA-N
MW302.17 g/mol
LogP2.26
Rot. Bonds3

About ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate

ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate (PubChem CID 56616073) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate
PubChem CID56616073
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nameethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate
SMILES[H]/N=C1\CC(C)CC(=O)C1=C(CBr)C(=O)OCC
InChIInChI=1S/C12H16BrNO3/c1-3-17-12(16)8(6-13)11-9(14)4-7(2)5-10(11)15/h7,14H,3-6H2,1-2H3/b11-8?,14-9+
InChIKeyYBOBGZCVGFBVMO-MMBCCGJPSA-N
XLogP2.26
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.26
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 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate?
The IUPAC name of ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate (CID 56616073) is ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate.
What is the SMILES notation for ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate?
The canonical SMILES for ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate is [H]/N=C1\CC(C)CC(=O)C1=C(CBr)C(=O)OCC.
What is the InChIKey of ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate?
The InChIKey is YBOBGZCVGFBVMO-MMBCCGJPSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-17-12(16)8(6-13)11-9(14)4-7(2)5-10(11)15/h7,14H,3-6H2,1-2H3/b11-8?,14-9+.
What are the key properties of ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate?
ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate has a molecular weight of 302.17 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate is sourced from PubChem (CID 56616073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).