methyl 2-(methyliminomethyl)-3-oxobutanoate

C7H11NO3 — CID 123481722

IUPACmethyl 2-(methyliminomethyl)-3-oxobutanoate
SMILESC/N=C/C(C(C)=O)C(=O)OC
InChIInChI=1S/C7H11NO3/c1-5(9)6(4-8-2)7(10)11-3/h4,6H,1-3H3/b8-4+
InChIKeyDZGNKPRMBYYCHF-XBXARRHUSA-N
MW157.17 g/mol
LogP0.07
Rot. Bonds3

About methyl 2-(methyliminomethyl)-3-oxobutanoate

methyl 2-(methyliminomethyl)-3-oxobutanoate (PubChem CID 123481722) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 2-(methyliminomethyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(methyliminomethyl)-3-oxobutanoate
PubChem CID123481722
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl 2-(methyliminomethyl)-3-oxobutanoate
SMILESC/N=C/C(C(C)=O)C(=O)OC
InChIInChI=1S/C7H11NO3/c1-5(9)6(4-8-2)7(10)11-3/h4,6H,1-3H3/b8-4+
InChIKeyDZGNKPRMBYYCHF-XBXARRHUSA-N
XLogP0.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate
CID 91447933
Methyl 2-methanimidoyl-3-oxobutanoate
CID 53951604
Methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate
CID 90897535
Methyl 3-oxo-2-(propyliminomethyl)butanoate
CID 91575217
(2-Ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
CID 123314001
Ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
CID 123878549
Ethyl 2-methanimidoyl-3-oxobutanoate
CID 101186316

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methyliminomethyl)-3-oxobutanoate?
The IUPAC name of methyl 2-(methyliminomethyl)-3-oxobutanoate (CID 123481722) is methyl 2-(methyliminomethyl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(methyliminomethyl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(methyliminomethyl)-3-oxobutanoate is C/N=C/C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-(methyliminomethyl)-3-oxobutanoate?
The InChIKey is DZGNKPRMBYYCHF-XBXARRHUSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(9)6(4-8-2)7(10)11-3/h4,6H,1-3H3/b8-4+.
What are the key properties of methyl 2-(methyliminomethyl)-3-oxobutanoate?
methyl 2-(methyliminomethyl)-3-oxobutanoate has a molecular weight of 157.17 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methyliminomethyl)-3-oxobutanoate is sourced from PubChem (CID 123481722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).