methyl 2-(propan-2-ylideneamino)propanoate

C7H13NO2 — CID 20720120

IUPACmethyl 2-(propan-2-ylideneamino)propanoate
SMILESCOC(=O)C(C)N=C(C)C
InChIInChI=1S/C7H13NO2/c1-5(2)8-6(3)7(9)10-4/h6H,1-4H3
InChIKeyQPUVFDMKRNBKHT-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.03
Rot. Bonds2

About methyl 2-(propan-2-ylideneamino)propanoate

methyl 2-(propan-2-ylideneamino)propanoate (PubChem CID 20720120) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is methyl 2-(propan-2-ylideneamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(propan-2-ylideneamino)propanoate
PubChem CID20720120
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namemethyl 2-(propan-2-ylideneamino)propanoate
SMILESCOC(=O)C(C)N=C(C)C
InChIInChI=1S/C7H13NO2/c1-5(2)8-6(3)7(9)10-4/h6H,1-4H3
InChIKeyQPUVFDMKRNBKHT-UHFFFAOYSA-N
XLogP1.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(propan-2-ylideneamino)propanoate?
The IUPAC name of methyl 2-(propan-2-ylideneamino)propanoate (CID 20720120) is methyl 2-(propan-2-ylideneamino)propanoate.
What is the SMILES notation for methyl 2-(propan-2-ylideneamino)propanoate?
The canonical SMILES for methyl 2-(propan-2-ylideneamino)propanoate is COC(=O)C(C)N=C(C)C.
What is the InChIKey of methyl 2-(propan-2-ylideneamino)propanoate?
The InChIKey is QPUVFDMKRNBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5(2)8-6(3)7(9)10-4/h6H,1-4H3.
What are the key properties of methyl 2-(propan-2-ylideneamino)propanoate?
methyl 2-(propan-2-ylideneamino)propanoate has a molecular weight of 143.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propan-2-ylideneamino)propanoate is sourced from PubChem (CID 20720120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).