methyl 4-chloro-3-oxo-2-propoxyiminobutanoate

C8H12ClNO4 — CID 54254776

IUPACmethyl 4-chloro-3-oxo-2-propoxyiminobutanoate
SMILESCCCON=C(C(=O)CCl)C(=O)OC
InChIInChI=1S/C8H12ClNO4/c1-3-4-14-10-7(6(11)5-9)8(12)13-2/h3-5H2,1-2H3
InChIKeyQZFYQHFYYXCCIP-UHFFFAOYSA-N
MW221.64 g/mol
LogP0.75
Rot. Bonds6

About methyl 4-chloro-3-oxo-2-propoxyiminobutanoate

methyl 4-chloro-3-oxo-2-propoxyiminobutanoate (PubChem CID 54254776) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is methyl 4-chloro-3-oxo-2-propoxyiminobutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-oxo-2-propoxyiminobutanoate
PubChem CID54254776
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Namemethyl 4-chloro-3-oxo-2-propoxyiminobutanoate
SMILESCCCON=C(C(=O)CCl)C(=O)OC
InChIInChI=1S/C8H12ClNO4/c1-3-4-14-10-7(6(11)5-9)8(12)13-2/h3-5H2,1-2H3
InChIKeyQZFYQHFYYXCCIP-UHFFFAOYSA-N
XLogP0.75
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-oxo-2-propoxyiminobutanoate?
The IUPAC name of methyl 4-chloro-3-oxo-2-propoxyiminobutanoate (CID 54254776) is methyl 4-chloro-3-oxo-2-propoxyiminobutanoate.
What is the SMILES notation for methyl 4-chloro-3-oxo-2-propoxyiminobutanoate?
The canonical SMILES for methyl 4-chloro-3-oxo-2-propoxyiminobutanoate is CCCON=C(C(=O)CCl)C(=O)OC.
What is the InChIKey of methyl 4-chloro-3-oxo-2-propoxyiminobutanoate?
The InChIKey is QZFYQHFYYXCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO4/c1-3-4-14-10-7(6(11)5-9)8(12)13-2/h3-5H2,1-2H3.
What are the key properties of methyl 4-chloro-3-oxo-2-propoxyiminobutanoate?
methyl 4-chloro-3-oxo-2-propoxyiminobutanoate has a molecular weight of 221.64 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-oxo-2-propoxyiminobutanoate is sourced from PubChem (CID 54254776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).