methyl 2-phenyliminoacetate

C9H9NO2 — CID 11228976

IUPACmethyl 2-phenyliminoacetate
SMILESCOC(=O)/C=N/c1ccccc1
InChIInChI=1S/C9H9NO2/c1-12-9(11)7-10-8-5-3-2-4-6-8/h2-7H,1H3/b10-7+
InChIKeyMSKLCJQGXBPFSP-JXMROGBWSA-N
MW163.18 g/mol
LogP1.56
Rot. Bonds2

About methyl 2-phenyliminoacetate

methyl 2-phenyliminoacetate (PubChem CID 11228976) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is methyl 2-phenyliminoacetate.

Molecular Properties

Compound Namemethyl 2-phenyliminoacetate
PubChem CID11228976
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Namemethyl 2-phenyliminoacetate
SMILESCOC(=O)/C=N/c1ccccc1
InChIInChI=1S/C9H9NO2/c1-12-9(11)7-10-8-5-3-2-4-6-8/h2-7H,1H3/b10-7+
InChIKeyMSKLCJQGXBPFSP-JXMROGBWSA-N
XLogP1.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-phenyliminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyliminoacetate?
The IUPAC name of methyl 2-phenyliminoacetate (CID 11228976) is methyl 2-phenyliminoacetate.
What is the SMILES notation for methyl 2-phenyliminoacetate?
The canonical SMILES for methyl 2-phenyliminoacetate is COC(=O)/C=N/c1ccccc1.
What is the InChIKey of methyl 2-phenyliminoacetate?
The InChIKey is MSKLCJQGXBPFSP-JXMROGBWSA-N. The full InChI is InChI=1S/C9H9NO2/c1-12-9(11)7-10-8-5-3-2-4-6-8/h2-7H,1H3/b10-7+.
What are the key properties of methyl 2-phenyliminoacetate?
methyl 2-phenyliminoacetate has a molecular weight of 163.18 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyliminoacetate is sourced from PubChem (CID 11228976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).