ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate

C9H12ClNO5 — CID 173397580

IUPACethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate
SMILESCCOC(=O)CCC=NOCC(=O)C(=O)Cl
InChIInChI=1S/C9H12ClNO5/c1-2-15-8(13)4-3-5-11-16-6-7(12)9(10)14/h5H,2-4,6H2,1H3
InChIKeyISHQHMZRXHDTOE-UHFFFAOYSA-N
MW249.65 g/mol
LogP0.67
Rot. Bonds8

About ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate

ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate (PubChem CID 173397580) has the molecular formula C9H12ClNO5 and a molecular weight of 249.65 g/mol. Its IUPAC name is ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate
PubChem CID173397580
Molecular FormulaC9H12ClNO5
Molecular Weight249.65 g/mol
Exact Mass249.04
IUPAC Nameethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate
SMILESCCOC(=O)CCC=NOCC(=O)C(=O)Cl
InChIInChI=1S/C9H12ClNO5/c1-2-15-8(13)4-3-5-11-16-6-7(12)9(10)14/h5H,2-4,6H2,1H3
InChIKeyISHQHMZRXHDTOE-UHFFFAOYSA-N
XLogP0.67
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

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CID 91695688
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(4-ethoxy-4-oxobutanoyl) sulfite
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diethyl hexanedioate
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ethyl butanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate?
The IUPAC name of ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate (CID 173397580) is ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate.
What is the SMILES notation for ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate?
The canonical SMILES for ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate is CCOC(=O)CCC=NOCC(=O)C(=O)Cl.
What is the InChIKey of ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate?
The InChIKey is ISHQHMZRXHDTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO5/c1-2-15-8(13)4-3-5-11-16-6-7(12)9(10)14/h5H,2-4,6H2,1H3.
What are the key properties of ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate?
ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate has a molecular weight of 249.65 g/mol, XLogP of 0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-2,3-dioxopropoxy)iminobutanoate is sourced from PubChem (CID 173397580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).