ethyl 2-(4-isocyanophenyl)acetate

C11H11NO2 — CID 20780504

IUPACethyl 2-(4-isocyanophenyl)acetate
SMILES[C-]#[N+]c1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C11H11NO2/c1-3-14-11(13)8-9-4-6-10(12-2)7-5-9/h4-7H,3,8H2,1H3
InChIKeyNWPZFIMSIPFUFV-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-(4-isocyanophenyl)acetate

ethyl 2-(4-isocyanophenyl)acetate (PubChem CID 20780504) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl 2-(4-isocyanophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-isocyanophenyl)acetate
PubChem CID20780504
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Nameethyl 2-(4-isocyanophenyl)acetate
SMILES[C-]#[N+]c1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C11H11NO2/c1-3-14-11(13)8-9-4-6-10(12-2)7-5-9/h4-7H,3,8H2,1H3
InChIKeyNWPZFIMSIPFUFV-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-isocyanophenyl)propanoate
CID 88530611
ethyl 2-phenylacetate
CID 7590
ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
CID 119087282
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
CID 57459210
CID 57459210
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
CID 58447889
CID 58447889
ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-isocyanophenyl)acetate?
The IUPAC name of ethyl 2-(4-isocyanophenyl)acetate (CID 20780504) is ethyl 2-(4-isocyanophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-isocyanophenyl)acetate?
The canonical SMILES for ethyl 2-(4-isocyanophenyl)acetate is [C-]#[N+]c1ccc(CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-(4-isocyanophenyl)acetate?
The InChIKey is NWPZFIMSIPFUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-14-11(13)8-9-4-6-10(12-2)7-5-9/h4-7H,3,8H2,1H3.
What are the key properties of ethyl 2-(4-isocyanophenyl)acetate?
ethyl 2-(4-isocyanophenyl)acetate has a molecular weight of 189.21 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-isocyanophenyl)acetate is sourced from PubChem (CID 20780504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).