isocyanatomethyl 2-isocyanato-2-phenylacetate

C11H8N2O4 — CID 153448864

IUPACisocyanatomethyl 2-isocyanato-2-phenylacetate
SMILESO=C=NCOC(=O)C(N=C=O)c1ccccc1
InChIInChI=1S/C11H8N2O4/c14-6-12-8-17-11(16)10(13-7-15)9-4-2-1-3-5-9/h1-5,10H,8H2
InChIKeyLXRWRBXUTSQPIZ-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.90
Rot. Bonds5

About isocyanatomethyl 2-isocyanato-2-phenylacetate

isocyanatomethyl 2-isocyanato-2-phenylacetate (PubChem CID 153448864) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is isocyanatomethyl 2-isocyanato-2-phenylacetate.

Molecular Properties

Compound Nameisocyanatomethyl 2-isocyanato-2-phenylacetate
PubChem CID153448864
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Nameisocyanatomethyl 2-isocyanato-2-phenylacetate
SMILESO=C=NCOC(=O)C(N=C=O)c1ccccc1
InChIInChI=1S/C11H8N2O4/c14-6-12-8-17-11(16)10(13-7-15)9-4-2-1-3-5-9/h1-5,10H,8H2
InChIKeyLXRWRBXUTSQPIZ-UHFFFAOYSA-N
XLogP0.90
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-isocyanato-2-phenylacetic acid
CID 87542964
1,2-diisocyanatoethylbenzene;hydron
CID 174912050
bis(isocyanatomethyl) benzene-1,2-dicarboxylate
CID 158476456
(4-isocyanato-1-phenylbutyl)benzene
CID 174773142
benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate
CID 174257808
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
[isocyanato(2-methylpropoxy)methyl]benzene
CID 87956015
10-isocyanato-1-phenyldecan-1-ol
CID 155127886
2-amino-2-phenylacetic acid;carbamic acid
CID 159174170
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259

Frequently Asked Questions

What is the IUPAC name of isocyanatomethyl 2-isocyanato-2-phenylacetate?
The IUPAC name of isocyanatomethyl 2-isocyanato-2-phenylacetate (CID 153448864) is isocyanatomethyl 2-isocyanato-2-phenylacetate.
What is the SMILES notation for isocyanatomethyl 2-isocyanato-2-phenylacetate?
The canonical SMILES for isocyanatomethyl 2-isocyanato-2-phenylacetate is O=C=NCOC(=O)C(N=C=O)c1ccccc1.
What is the InChIKey of isocyanatomethyl 2-isocyanato-2-phenylacetate?
The InChIKey is LXRWRBXUTSQPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-6-12-8-17-11(16)10(13-7-15)9-4-2-1-3-5-9/h1-5,10H,8H2.
What are the key properties of isocyanatomethyl 2-isocyanato-2-phenylacetate?
isocyanatomethyl 2-isocyanato-2-phenylacetate has a molecular weight of 232.19 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethyl 2-isocyanato-2-phenylacetate is sourced from PubChem (CID 153448864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).