methyl 2-isocyano-3-phenylpropanoate

C11H11NO2 — CID 2734779

IUPACmethyl 2-isocyano-3-phenylpropanoate
SMILES[C-]#[N+]C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C11H11NO2/c1-12-10(11(13)14-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,2H3
InChIKeyCEPQFHINGYLWCQ-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.69
Rot. Bonds3

About methyl 2-isocyano-3-phenylpropanoate

methyl 2-isocyano-3-phenylpropanoate (PubChem CID 2734779) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 2-isocyano-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-isocyano-3-phenylpropanoate
PubChem CID2734779
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-isocyano-3-phenylpropanoate
SMILES[C-]#[N+]C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C11H11NO2/c1-12-10(11(13)14-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,2H3
InChIKeyCEPQFHINGYLWCQ-UHFFFAOYSA-N
XLogP1.69
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-isocyano-3-phenylpropanoate 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-isocyano-3-phenylpropanoate?
The IUPAC name of methyl 2-isocyano-3-phenylpropanoate (CID 2734779) is methyl 2-isocyano-3-phenylpropanoate.
What is the SMILES notation for methyl 2-isocyano-3-phenylpropanoate?
The canonical SMILES for methyl 2-isocyano-3-phenylpropanoate is [C-]#[N+]C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-isocyano-3-phenylpropanoate?
The InChIKey is CEPQFHINGYLWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-12-10(11(13)14-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,2H3.
What are the key properties of methyl 2-isocyano-3-phenylpropanoate?
methyl 2-isocyano-3-phenylpropanoate has a molecular weight of 189.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyano-3-phenylpropanoate is sourced from PubChem (CID 2734779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).