methyl 2-isocyanato-2-phenylacetate

C10H9NO3 — CID 2769482

IUPACmethyl 2-isocyanato-2-phenylacetate
SMILESCOC(=O)C(N=C=O)c1ccccc1
InChIInChI=1S/C10H9NO3/c1-14-10(13)9(11-7-12)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeySHKLHQANVPYACZ-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.24
Rot. Bonds3

About methyl 2-isocyanato-2-phenylacetate

methyl 2-isocyanato-2-phenylacetate (PubChem CID 2769482) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 2-isocyanato-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-isocyanato-2-phenylacetate
PubChem CID2769482
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Namemethyl 2-isocyanato-2-phenylacetate
SMILESCOC(=O)C(N=C=O)c1ccccc1
InChIInChI=1S/C10H9NO3/c1-14-10(13)9(11-7-12)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeySHKLHQANVPYACZ-UHFFFAOYSA-N
XLogP1.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.24
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 methyl 2-isocyanato-2-phenylacetate?
The IUPAC name of methyl 2-isocyanato-2-phenylacetate (CID 2769482) is methyl 2-isocyanato-2-phenylacetate.
What is the SMILES notation for methyl 2-isocyanato-2-phenylacetate?
The canonical SMILES for methyl 2-isocyanato-2-phenylacetate is COC(=O)C(N=C=O)c1ccccc1.
What is the InChIKey of methyl 2-isocyanato-2-phenylacetate?
The InChIKey is SHKLHQANVPYACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-14-10(13)9(11-7-12)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of methyl 2-isocyanato-2-phenylacetate?
methyl 2-isocyanato-2-phenylacetate has a molecular weight of 191.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanato-2-phenylacetate is sourced from PubChem (CID 2769482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).