methyl 4-(methyliminomethyl)benzoate

C10H11NO2 — CID 11435260

IUPACmethyl 4-(methyliminomethyl)benzoate
SMILESC/N=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H11NO2/c1-11-7-8-3-5-9(6-4-8)10(12)13-2/h3-7H,1-2H3/b11-7+
InChIKeyJYPXJDMPLLXEGD-YRNVUSSQSA-N
MW177.20 g/mol
LogP1.52
Rot. Bonds2

About methyl 4-(methyliminomethyl)benzoate

methyl 4-(methyliminomethyl)benzoate (PubChem CID 11435260) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl 4-(methyliminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(methyliminomethyl)benzoate
PubChem CID11435260
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl 4-(methyliminomethyl)benzoate
SMILESC/N=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C10H11NO2/c1-11-7-8-3-5-9(6-4-8)10(12)13-2/h3-7H,1-2H3/b11-7+
InChIKeyJYPXJDMPLLXEGD-YRNVUSSQSA-N
XLogP1.52
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 ≤ 51.52
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 4-(methyliminomethyl)benzoate?
The IUPAC name of methyl 4-(methyliminomethyl)benzoate (CID 11435260) is methyl 4-(methyliminomethyl)benzoate.
What is the SMILES notation for methyl 4-(methyliminomethyl)benzoate?
The canonical SMILES for methyl 4-(methyliminomethyl)benzoate is C/N=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(methyliminomethyl)benzoate?
The InChIKey is JYPXJDMPLLXEGD-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H11NO2/c1-11-7-8-3-5-9(6-4-8)10(12)13-2/h3-7H,1-2H3/b11-7+.
What are the key properties of methyl 4-(methyliminomethyl)benzoate?
methyl 4-(methyliminomethyl)benzoate has a molecular weight of 177.20 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methyliminomethyl)benzoate is sourced from PubChem (CID 11435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).