methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate

C13H13NO4 — CID 135076806

IUPACmethyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate
SMILES[C-]#[N+]C(C(=O)OCC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H13NO4/c1-4-18-13(16)11(14-2)9-5-7-10(8-6-9)12(15)17-3/h5-8,11H,4H2,1,3H3
InChIKeyPRBGOUSWIXOUFK-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.00
Rot. Bonds4

About methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate

methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate (PubChem CID 135076806) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate
PubChem CID135076806
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate
SMILES[C-]#[N+]C(C(=O)OCC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H13NO4/c1-4-18-13(16)11(14-2)9-5-7-10(8-6-9)12(15)17-3/h5-8,11H,4H2,1,3H3
InChIKeyPRBGOUSWIXOUFK-UHFFFAOYSA-N
XLogP2.00
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate?
The IUPAC name of methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate (CID 135076806) is methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate.
What is the SMILES notation for methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate?
The canonical SMILES for methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate is [C-]#[N+]C(C(=O)OCC)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate?
The InChIKey is PRBGOUSWIXOUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-4-18-13(16)11(14-2)9-5-7-10(8-6-9)12(15)17-3/h5-8,11H,4H2,1,3H3.
What are the key properties of methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate?
methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate has a molecular weight of 247.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate is sourced from PubChem (CID 135076806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).