methyl 2-(benzylideneamino)acetate

C10H11NO2 — CID 4169153

IUPACmethyl 2-(benzylideneamino)acetate
SMILESCOC(=O)C/N=C/c1ccccc1
InChIInChI=1S/C10H11NO2/c1-13-10(12)8-11-7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b11-7+
InChIKeyYOIONBBMZSLNLR-YRNVUSSQSA-N
MW177.20 g/mol
LogP1.28
Rot. Bonds3

About methyl 2-(benzylideneamino)acetate

methyl 2-(benzylideneamino)acetate (PubChem CID 4169153) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)acetate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)acetate
PubChem CID4169153
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl 2-(benzylideneamino)acetate
SMILESCOC(=O)C/N=C/c1ccccc1
InChIInChI=1S/C10H11NO2/c1-13-10(12)8-11-7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b11-7+
InChIKeyYOIONBBMZSLNLR-YRNVUSSQSA-N
XLogP1.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.28
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)acetate?
The IUPAC name of methyl 2-(benzylideneamino)acetate (CID 4169153) is methyl 2-(benzylideneamino)acetate.
What is the SMILES notation for methyl 2-(benzylideneamino)acetate?
The canonical SMILES for methyl 2-(benzylideneamino)acetate is COC(=O)C/N=C/c1ccccc1.
What is the InChIKey of methyl 2-(benzylideneamino)acetate?
The InChIKey is YOIONBBMZSLNLR-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H11NO2/c1-13-10(12)8-11-7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b11-7+.
What are the key properties of methyl 2-(benzylideneamino)acetate?
methyl 2-(benzylideneamino)acetate has a molecular weight of 177.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)acetate is sourced from PubChem (CID 4169153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).