methyl 2-(benzylideneamino)propanoate

C11H13NO2 — CID 583372

IUPACmethyl 2-(benzylideneamino)propanoate
SMILESCOC(=O)C(C)/N=C/c1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b12-8+
InChIKeyKFRXBPMQYDULFE-XYOKQWHBSA-N
MW191.23 g/mol
LogP1.67
Rot. Bonds3

About methyl 2-(benzylideneamino)propanoate

methyl 2-(benzylideneamino)propanoate (PubChem CID 583372) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)propanoate
PubChem CID583372
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 2-(benzylideneamino)propanoate
SMILESCOC(=O)C(C)/N=C/c1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b12-8+
InChIKeyKFRXBPMQYDULFE-XYOKQWHBSA-N
XLogP1.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.67
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-(benzylideneamino)propanoate?
The IUPAC name of methyl 2-(benzylideneamino)propanoate (CID 583372) is methyl 2-(benzylideneamino)propanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)propanoate?
The canonical SMILES for methyl 2-(benzylideneamino)propanoate is COC(=O)C(C)/N=C/c1ccccc1.
What is the InChIKey of methyl 2-(benzylideneamino)propanoate?
The InChIKey is KFRXBPMQYDULFE-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b12-8+.
What are the key properties of methyl 2-(benzylideneamino)propanoate?
methyl 2-(benzylideneamino)propanoate has a molecular weight of 191.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)propanoate is sourced from PubChem (CID 583372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).