2-phenoxyacetyl isocyanate

C9H7NO3 — CID 12655631

IUPAC2-phenoxyacetyl isocyanate
SMILESO=C=NC(=O)COc1ccccc1
InChIInChI=1S/C9H7NO3/c11-7-10-9(12)6-13-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeySUPAAWQDMBKXGN-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.93
Rot. Bonds3

About 2-phenoxyacetyl isocyanate

2-phenoxyacetyl isocyanate (PubChem CID 12655631) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-phenoxyacetyl isocyanate.

Molecular Properties

Compound Name2-phenoxyacetyl isocyanate
PubChem CID12655631
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-phenoxyacetyl isocyanate
SMILESO=C=NC(=O)COc1ccccc1
InChIInChI=1S/C9H7NO3/c11-7-10-9(12)6-13-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeySUPAAWQDMBKXGN-UHFFFAOYSA-N
XLogP0.93
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-3-phenoxypropanoic acid
CID 18994126
2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate
CID 10870556
2-phenoxyacetic acid;titanium
CID 174896747
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
chloromethane;2-phenoxyacetic acid
CID 157255542
naphthalene;2-phenoxyacetic acid
CID 175275275
potassium;hydride;2-phenoxyacetamide
CID 175513799
3-phenoxy-2-sulfanylidenepropanoic acid
CID 54414786
1,1'-biphenyl;2-phenoxyacetamide
CID 160961256
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyacetyl isocyanate?
The IUPAC name of 2-phenoxyacetyl isocyanate (CID 12655631) is 2-phenoxyacetyl isocyanate.
What is the SMILES notation for 2-phenoxyacetyl isocyanate?
The canonical SMILES for 2-phenoxyacetyl isocyanate is O=C=NC(=O)COc1ccccc1.
What is the InChIKey of 2-phenoxyacetyl isocyanate?
The InChIKey is SUPAAWQDMBKXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-7-10-9(12)6-13-8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of 2-phenoxyacetyl isocyanate?
2-phenoxyacetyl isocyanate has a molecular weight of 177.16 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyacetyl isocyanate is sourced from PubChem (CID 12655631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).