methyl 2-phenyliminopropanoate

C10H11NO2 — CID 13050335

IUPACmethyl 2-phenyliminopropanoate
SMILESCOC(=O)/C(C)=N/c1ccccc1
InChIInChI=1S/C10H11NO2/c1-8(10(12)13-2)11-9-6-4-3-5-7-9/h3-7H,1-2H3/b11-8+
InChIKeyWWXXEBRMDOGPTF-DHZHZOJOSA-N
MW177.20 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-phenyliminopropanoate

methyl 2-phenyliminopropanoate (PubChem CID 13050335) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl 2-phenyliminopropanoate.

Molecular Properties

Compound Namemethyl 2-phenyliminopropanoate
PubChem CID13050335
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl 2-phenyliminopropanoate
SMILESCOC(=O)/C(C)=N/c1ccccc1
InChIInChI=1S/C10H11NO2/c1-8(10(12)13-2)11-9-6-4-3-5-7-9/h3-7H,1-2H3/b11-8+
InChIKeyWWXXEBRMDOGPTF-DHZHZOJOSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.95
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-phenyliminopropanoate?
The IUPAC name of methyl 2-phenyliminopropanoate (CID 13050335) is methyl 2-phenyliminopropanoate.
What is the SMILES notation for methyl 2-phenyliminopropanoate?
The canonical SMILES for methyl 2-phenyliminopropanoate is COC(=O)/C(C)=N/c1ccccc1.
What is the InChIKey of methyl 2-phenyliminopropanoate?
The InChIKey is WWXXEBRMDOGPTF-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8(10(12)13-2)11-9-6-4-3-5-7-9/h3-7H,1-2H3/b11-8+.
What are the key properties of methyl 2-phenyliminopropanoate?
methyl 2-phenyliminopropanoate has a molecular weight of 177.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyliminopropanoate is sourced from PubChem (CID 13050335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).