ethyl 2-isocyanato-2-phenylacetate

C11H11NO3 — CID 56982438

IUPACethyl 2-isocyanato-2-phenylacetate
SMILESCCOC(=O)C(N=C=O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-2-15-11(14)10(12-8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKeyGJJWVVAGIGYGKJ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.63
Rot. Bonds4

About ethyl 2-isocyanato-2-phenylacetate

ethyl 2-isocyanato-2-phenylacetate (PubChem CID 56982438) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl 2-isocyanato-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-isocyanato-2-phenylacetate
PubChem CID56982438
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl 2-isocyanato-2-phenylacetate
SMILESCCOC(=O)C(N=C=O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-2-15-11(14)10(12-8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKeyGJJWVVAGIGYGKJ-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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'}

Analyze ethyl 2-isocyanato-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
Methyl L-2-isothiocyanato-3-phenylpropionate
CID 7016580
Ethyl 3-phenyl-DL-alaninate
CID 102688
Methyl phenylglycine
CID 117324
Methyl 2-isothiocyanato-3-phenylpropanoate
CID 144305
2-Azaniumyl-2-phenylacetate
CID 25200329
Methyl (R)-aminophenylacetate
CID 90514
Amino-o-tolyl-acetic acid methyl ester hydrochloride
CID 17998897
Methyl (S)-2-Isocyanato-3-phenylpropionate
CID 1514293
Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
CID 6558897
(S)-(+)-2-Phenylglycine methyl ester hydrochloride
CID 11217910
Ethyl 2-Amino-2-Phenylacetate Hydrochloride
CID 2781252

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanato-2-phenylacetate?
The IUPAC name of ethyl 2-isocyanato-2-phenylacetate (CID 56982438) is ethyl 2-isocyanato-2-phenylacetate.
What is the SMILES notation for ethyl 2-isocyanato-2-phenylacetate?
The canonical SMILES for ethyl 2-isocyanato-2-phenylacetate is CCOC(=O)C(N=C=O)c1ccccc1.
What is the InChIKey of ethyl 2-isocyanato-2-phenylacetate?
The InChIKey is GJJWVVAGIGYGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-15-11(14)10(12-8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3.
What are the key properties of ethyl 2-isocyanato-2-phenylacetate?
ethyl 2-isocyanato-2-phenylacetate has a molecular weight of 205.21 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanato-2-phenylacetate is sourced from PubChem (CID 56982438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).