ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate

C14H20BrNO4 — CID 14865007

IUPACethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate
SMILESCCOC(=O)/C(=N\OC12CCC(CC1)CC2)C(=O)CBr
InChIInChI=1S/C14H20BrNO4/c1-2-19-13(18)12(11(17)9-15)16-20-14-6-3-10(4-7-14)5-8-14/h10H,2-9H2,1H3/b16-12-
InChIKeySDENWVLPWCJOEO-VBKFSLOCSA-N
MW346.22 g/mol
LogP2.61
Rot. Bonds6

About ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate

ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate (PubChem CID 14865007) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate
PubChem CID14865007
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Nameethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate
SMILESCCOC(=O)/C(=N\OC12CCC(CC1)CC2)C(=O)CBr
InChIInChI=1S/C14H20BrNO4/c1-2-19-13(18)12(11(17)9-15)16-20-14-6-3-10(4-7-14)5-8-14/h10H,2-9H2,1H3/b16-12-
InChIKeySDENWVLPWCJOEO-VBKFSLOCSA-N
XLogP2.61
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

ethyl (2E)-4-bromo-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 21248970
ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate
CID 21249015
ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate
CID 54355551
ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate
CID 54202379
diethyl 2-methyliminopropanedioate
CID 86205419
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
CID 86742862
ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate
CID 54169228
ethyl 2-(2-bromoacetyl)pent-2-enoate
CID 54454296
ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 154041574
ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 57251296
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate (CID 14865007) is ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate is CCOC(=O)/C(=N\OC12CCC(CC1)CC2)C(=O)CBr.
What is the InChIKey of ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate?
The InChIKey is SDENWVLPWCJOEO-VBKFSLOCSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-2-19-13(18)12(11(17)9-15)16-20-14-6-3-10(4-7-14)5-8-14/h10H,2-9H2,1H3/b16-12-.
What are the key properties of ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate?
ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate has a molecular weight of 346.22 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate is sourced from PubChem (CID 14865007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).