ethyl 2-(4-isocyanatophenyl)acetate

C11H11NO3 — CID 25218976

IUPACethyl 2-(4-isocyanatophenyl)acetate
SMILESCCOC(=O)Cc1ccc(N=C=O)cc1
InChIInChI=1S/C11H11NO3/c1-2-15-11(14)7-9-3-5-10(6-4-9)12-8-13/h3-6H,2,7H2,1H3
InChIKeyWJCNECDZVRTPNU-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-(4-isocyanatophenyl)acetate

ethyl 2-(4-isocyanatophenyl)acetate (PubChem CID 25218976) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl 2-(4-isocyanatophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-isocyanatophenyl)acetate
PubChem CID25218976
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl 2-(4-isocyanatophenyl)acetate
SMILESCCOC(=O)Cc1ccc(N=C=O)cc1
InChIInChI=1S/C11H11NO3/c1-2-15-11(14)7-9-3-5-10(6-4-9)12-8-13/h3-6H,2,7H2,1H3
InChIKeyWJCNECDZVRTPNU-UHFFFAOYSA-N
XLogP1.76
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-isocyanatophenyl)acetate?
The IUPAC name of ethyl 2-(4-isocyanatophenyl)acetate (CID 25218976) is ethyl 2-(4-isocyanatophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-isocyanatophenyl)acetate?
The canonical SMILES for ethyl 2-(4-isocyanatophenyl)acetate is CCOC(=O)Cc1ccc(N=C=O)cc1.
What is the InChIKey of ethyl 2-(4-isocyanatophenyl)acetate?
The InChIKey is WJCNECDZVRTPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-15-11(14)7-9-3-5-10(6-4-9)12-8-13/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-isocyanatophenyl)acetate?
ethyl 2-(4-isocyanatophenyl)acetate has a molecular weight of 205.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-isocyanatophenyl)acetate is sourced from PubChem (CID 25218976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).