2-hydroxyimino-2-phenylacetonitrile;methyl cyanate

C10H9N3O2 — CID 173433302

IUPAC2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
SMILESCOC#N.N#CC(=NO)c1ccccc1
InChIInChI=1S/C8H6N2O.C2H3NO/c9-6-8(10-11)7-4-2-1-3-5-7;1-4-2-3/h1-5,11H;1H3
InChIKeyVVFDPTVIGIGBGU-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.50
Rot. Bonds1

About 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate

2-hydroxyimino-2-phenylacetonitrile;methyl cyanate (PubChem CID 173433302) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate.

Molecular Properties

Compound Name2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
PubChem CID173433302
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
SMILESCOC#N.N#CC(=NO)c1ccccc1
InChIInChI=1S/C8H6N2O.C2H3NO/c9-6-8(10-11)7-4-2-1-3-5-7;1-4-2-3/h1-5,11H;1H3
InChIKeyVVFDPTVIGIGBGU-UHFFFAOYSA-N
XLogP1.50
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate?
The IUPAC name of 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate (CID 173433302) is 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate.
What is the SMILES notation for 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate?
The canonical SMILES for 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate is COC#N.N#CC(=NO)c1ccccc1.
What is the InChIKey of 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate?
The InChIKey is VVFDPTVIGIGBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O.C2H3NO/c9-6-8(10-11)7-4-2-1-3-5-7;1-4-2-3/h1-5,11H;1H3.
What are the key properties of 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate?
2-hydroxyimino-2-phenylacetonitrile;methyl cyanate has a molecular weight of 203.20 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-2-phenylacetonitrile;methyl cyanate is sourced from PubChem (CID 173433302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).