acetonitrile;1-phenylethanone

C10H11NO — CID 67822280

IUPACacetonitrile;1-phenylethanone
SMILESCC#N.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C2H3N/c1-7(9)8-5-3-2-4-6-8;1-2-3/h2-6H,1H3;1H3
InChIKeyGPYJCXUKXCLCDF-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.42
Rot. Bonds1

About acetonitrile;1-phenylethanone

acetonitrile;1-phenylethanone (PubChem CID 67822280) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is acetonitrile;1-phenylethanone.

Molecular Properties

Compound Nameacetonitrile;1-phenylethanone
PubChem CID67822280
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Nameacetonitrile;1-phenylethanone
SMILESCC#N.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C2H3N/c1-7(9)8-5-3-2-4-6-8;1-2-3/h2-6H,1H3;1H3
InChIKeyGPYJCXUKXCLCDF-UHFFFAOYSA-N
XLogP2.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenylethanone;hydrate;hydrochloride
CID 21258111
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
acetonitrile;benzoic acid;ethane
CID 143448416
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
CID 22025249
CID 22025249

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-phenylethanone?
The IUPAC name of acetonitrile;1-phenylethanone (CID 67822280) is acetonitrile;1-phenylethanone.
What is the SMILES notation for acetonitrile;1-phenylethanone?
The canonical SMILES for acetonitrile;1-phenylethanone is CC#N.CC(=O)c1ccccc1.
What is the InChIKey of acetonitrile;1-phenylethanone?
The InChIKey is GPYJCXUKXCLCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C2H3N/c1-7(9)8-5-3-2-4-6-8;1-2-3/h2-6H,1H3;1H3.
What are the key properties of acetonitrile;1-phenylethanone?
acetonitrile;1-phenylethanone has a molecular weight of 161.20 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-phenylethanone is sourced from PubChem (CID 67822280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).