acetic acid;2-phenylacetonitrile

C10H11NO2 — CID 67811992

IUPACacetic acid;2-phenylacetonitrile
SMILESCC(=O)O.N#CCc1ccccc1
InChIInChI=1S/C8H7N.C2H4O2/c9-7-6-8-4-2-1-3-5-8;1-2(3)4/h1-5H,6H2;1H3,(H,3,4)
InChIKeyWSGOFAWRSAMZSJ-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.84
Rot. Bonds1

About acetic acid;2-phenylacetonitrile

acetic acid;2-phenylacetonitrile (PubChem CID 67811992) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is acetic acid;2-phenylacetonitrile.

Molecular Properties

Compound Nameacetic acid;2-phenylacetonitrile
PubChem CID67811992
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Nameacetic acid;2-phenylacetonitrile
SMILESCC(=O)O.N#CCc1ccccc1
InChIInChI=1S/C8H7N.C2H4O2/c9-7-6-8-4-2-1-3-5-8;1-2(3)4/h1-5H,6H2;1H3,(H,3,4)
InChIKeyWSGOFAWRSAMZSJ-UHFFFAOYSA-N
XLogP1.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethanol;2-phenylacetonitrile
CID 70378956
pentane;2-phenylacetonitrile
CID 175401788
2-(4-benzoylphenyl)acetonitrile
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N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
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2-phenylacetonitrile;pyridine
CID 22283000
ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid
CID 161210176
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390
(3R)-3-acetamido-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 9259796
4-(cyanomethyl)-N-ethyl-N-phenylbenzamide
CID 82179228
2-[4-(1-phenylethyl)phenyl]acetonitrile
CID 22408223
2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile
CID 60623998
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-phenylacetonitrile?
The IUPAC name of acetic acid;2-phenylacetonitrile (CID 67811992) is acetic acid;2-phenylacetonitrile.
What is the SMILES notation for acetic acid;2-phenylacetonitrile?
The canonical SMILES for acetic acid;2-phenylacetonitrile is CC(=O)O.N#CCc1ccccc1.
What is the InChIKey of acetic acid;2-phenylacetonitrile?
The InChIKey is WSGOFAWRSAMZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C2H4O2/c9-7-6-8-4-2-1-3-5-8;1-2(3)4/h1-5H,6H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-phenylacetonitrile?
acetic acid;2-phenylacetonitrile has a molecular weight of 177.20 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-phenylacetonitrile is sourced from PubChem (CID 67811992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).