methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate

C10H16N2O4 — CID 18322598

IUPACmethyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate
SMILESCOC(=O)C/C=N/CC/N=C/CC(=O)OC
InChIInChI=1S/C10H16N2O4/c1-15-9(13)3-5-11-7-8-12-6-4-10(14)16-2/h5-6H,3-4,7-8H2,1-2H3/b11-5+,12-6+
InChIKeyPMXJSAGASDDCMC-YDWXAUTNSA-N
MW228.25 g/mol
LogP0.25
Rot. Bonds7

About methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate

methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate (PubChem CID 18322598) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate
PubChem CID18322598
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namemethyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate
SMILESCOC(=O)C/C=N/CC/N=C/CC(=O)OC
InChIInChI=1S/C10H16N2O4/c1-15-9(13)3-5-11-7-8-12-6-4-10(14)16-2/h5-6H,3-4,7-8H2,1-2H3/b11-5+,12-6+
InChIKeyPMXJSAGASDDCMC-YDWXAUTNSA-N
XLogP0.25
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate?
The IUPAC name of methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate (CID 18322598) is methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate.
What is the SMILES notation for methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate?
The canonical SMILES for methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate is COC(=O)C/C=N/CC/N=C/CC(=O)OC.
What is the InChIKey of methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate?
The InChIKey is PMXJSAGASDDCMC-YDWXAUTNSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-15-9(13)3-5-11-7-8-12-6-4-10(14)16-2/h5-6H,3-4,7-8H2,1-2H3/b11-5+,12-6+.
What are the key properties of methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate?
methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate has a molecular weight of 228.25 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3-methoxy-3-oxopropylidene)amino]ethylimino]propanoate is sourced from PubChem (CID 18322598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).