ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate

C10H11Cl2NO6 — CID 174994488

IUPACethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC(=O)CC(=O)CCl)C(=O)CCl
InChIInChI=1S/C10H11Cl2NO6/c1-2-18-10(17)9(7(15)5-12)13-19-8(16)3-6(14)4-11/h2-5H2,1H3
InChIKeyMVUHGRPGOSFIAH-UHFFFAOYSA-N
MW312.11 g/mol
LogP0.45
Rot. Bonds8

About ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate

ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate (PubChem CID 174994488) has the molecular formula C10H11Cl2NO6 and a molecular weight of 312.11 g/mol. Its IUPAC name is ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate
PubChem CID174994488
Molecular FormulaC10H11Cl2NO6
Molecular Weight312.11 g/mol
Exact Mass311.00
IUPAC Nameethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC(=O)CC(=O)CCl)C(=O)CCl
InChIInChI=1S/C10H11Cl2NO6/c1-2-18-10(17)9(7(15)5-12)13-19-8(16)3-6(14)4-11/h2-5H2,1H3
InChIKeyMVUHGRPGOSFIAH-UHFFFAOYSA-N
XLogP0.45
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-2-(2-chloroethoxyimino)-3-oxobutanoate
CID 54169228
ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
CID 172837114
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate
CID 87378301
ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen
CID 158831463
ethyl 4-chloro-2-diazo-3-oxobutanoate
CID 71421010
methyl 4-chloro-3-oxo-2-propoxyiminobutanoate
CID 54254776
ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate
CID 14075610
ethyl 2-amino-2-(2-methoxyacetyl)oxyiminoacetate
CID 112756193
diethyl 2-methyliminopropanedioate
CID 86205419
methyl 2-butoxyimino-4-chloro-3-oxobutanoate
CID 54532629
ethyl 2-chloroacetate
CID 7751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate?
The IUPAC name of ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate (CID 174994488) is ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate is CCOC(=O)C(=NOC(=O)CC(=O)CCl)C(=O)CCl.
What is the InChIKey of ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate?
The InChIKey is MVUHGRPGOSFIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO6/c1-2-18-10(17)9(7(15)5-12)13-19-8(16)3-6(14)4-11/h2-5H2,1H3.
What are the key properties of ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate?
ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate has a molecular weight of 312.11 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(4-chloro-3-oxobutanoyl)oxyimino-3-oxobutanoate is sourced from PubChem (CID 174994488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).