methyl 4-chloro-4-methoxyimino-3-oxobutanoate

C6H8ClNO4 — CID 3017960

IUPACmethyl 4-chloro-4-methoxyimino-3-oxobutanoate
SMILESCON=C(Cl)C(=O)CC(=O)OC
InChIInChI=1S/C6H8ClNO4/c1-11-5(10)3-4(9)6(7)8-12-2/h3H2,1-2H3
InChIKeyZNMFQLZPKMZNBR-UHFFFAOYSA-N
MW193.59 g/mol
LogP0.32
Rot. Bonds4

About methyl 4-chloro-4-methoxyimino-3-oxobutanoate

methyl 4-chloro-4-methoxyimino-3-oxobutanoate (PubChem CID 3017960) has the molecular formula C6H8ClNO4 and a molecular weight of 193.59 g/mol. Its IUPAC name is methyl 4-chloro-4-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-4-methoxyimino-3-oxobutanoate
PubChem CID3017960
Molecular FormulaC6H8ClNO4
Molecular Weight193.59 g/mol
Exact Mass193.01
IUPAC Namemethyl 4-chloro-4-methoxyimino-3-oxobutanoate
SMILESCON=C(Cl)C(=O)CC(=O)OC
InChIInChI=1S/C6H8ClNO4/c1-11-5(10)3-4(9)6(7)8-12-2/h3H2,1-2H3
InChIKeyZNMFQLZPKMZNBR-UHFFFAOYSA-N
XLogP0.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.59
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

methyl 3-methoxyiminobutanoate
CID 72729968
dimethyl (2E)-2-methoxyiminobutanedioate
CID 5365394
dimethyl 4-methoxyiminoheptanedioate
CID 587685
CID 87726616
CID 87726616
methyl 4-chloro-3-methylpent-3-enoate
CID 71318191
dimethyl (2E)-2-methoxyiminopentanedioate
CID 5365354
(2-methoxy-2-oxoethyl)phosphanium bromide
CID 44717091
methyl (3Z)-3-[2-(chloromethyl)phenyl]-3-methoxyiminopropanoate
CID 143380494
methyl 3-oxo-4-trimethylsilylpent-4-enoate
CID 71714425
1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202
methyl 4-chloro(111C)butanoate
CID 11579134
CID 172760784
CID 172760784

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-4-methoxyimino-3-oxobutanoate?
The IUPAC name of methyl 4-chloro-4-methoxyimino-3-oxobutanoate (CID 3017960) is methyl 4-chloro-4-methoxyimino-3-oxobutanoate.
What is the SMILES notation for methyl 4-chloro-4-methoxyimino-3-oxobutanoate?
The canonical SMILES for methyl 4-chloro-4-methoxyimino-3-oxobutanoate is CON=C(Cl)C(=O)CC(=O)OC.
What is the InChIKey of methyl 4-chloro-4-methoxyimino-3-oxobutanoate?
The InChIKey is ZNMFQLZPKMZNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO4/c1-11-5(10)3-4(9)6(7)8-12-2/h3H2,1-2H3.
What are the key properties of methyl 4-chloro-4-methoxyimino-3-oxobutanoate?
methyl 4-chloro-4-methoxyimino-3-oxobutanoate has a molecular weight of 193.59 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-4-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 3017960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).