acetonitrile;phenyl acetate

C10H11NO2 — CID 175488590

IUPACacetonitrile;phenyl acetate
SMILESCC#N.CC(=O)Oc1ccccc1
InChIInChI=1S/C8H8O2.C2H3N/c1-7(9)10-8-5-3-2-4-6-8;1-2-3/h2-6H,1H3;1H3
InChIKeyAJPXYAUJMCGIBR-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.14
Rot. Bonds1

About acetonitrile;phenyl acetate

acetonitrile;phenyl acetate (PubChem CID 175488590) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is acetonitrile;phenyl acetate.

Molecular Properties

Compound Nameacetonitrile;phenyl acetate
PubChem CID175488590
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Nameacetonitrile;phenyl acetate
SMILESCC#N.CC(=O)Oc1ccccc1
InChIInChI=1S/C8H8O2.C2H3N/c1-7(9)10-8-5-3-2-4-6-8;1-2-3/h2-6H,1H3;1H3
InChIKeyAJPXYAUJMCGIBR-UHFFFAOYSA-N
XLogP2.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl acetate;hydroiodide
CID 172788123
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
diphenyl carbonate;phenyl acetate
CID 90936233
phenoxybenzene;phenyl acetate
CID 159251324
sodium;phenyl acetate;sulfur dioxide
CID 172838332
azane;ethanol;mercury;phenyl acetate
CID 70517650
phenyl acetate;thiophene
CID 174909325
phenyl acetate;propan-1-ol
CID 70298210
cyclohexane-1,4-diamine;phenyl acetate
CID 160761577
2-phenoxyacetic acid;phenyl acetate
CID 160680696
1-chloro-2-methylbenzene;phenyl acetate
CID 160646986

Frequently Asked Questions

What is the IUPAC name of acetonitrile;phenyl acetate?
The IUPAC name of acetonitrile;phenyl acetate (CID 175488590) is acetonitrile;phenyl acetate.
What is the SMILES notation for acetonitrile;phenyl acetate?
The canonical SMILES for acetonitrile;phenyl acetate is CC#N.CC(=O)Oc1ccccc1.
What is the InChIKey of acetonitrile;phenyl acetate?
The InChIKey is AJPXYAUJMCGIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C2H3N/c1-7(9)10-8-5-3-2-4-6-8;1-2-3/h2-6H,1H3;1H3.
What are the key properties of acetonitrile;phenyl acetate?
acetonitrile;phenyl acetate has a molecular weight of 177.20 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;phenyl acetate is sourced from PubChem (CID 175488590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).