acetonitrile;benzoic acid;ethane

C11H15NO2 — CID 143448416

IUPACacetonitrile;benzoic acid;ethane
SMILESCC.CC#N.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C2H3N.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2-3;1-2/h1-5H,(H,8,9);1H3;1-2H3
InChIKeyZMFUACMFAAQZLI-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.94
Rot. Bonds1

About acetonitrile;benzoic acid;ethane

acetonitrile;benzoic acid;ethane (PubChem CID 143448416) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is acetonitrile;benzoic acid;ethane.

Molecular Properties

Compound Nameacetonitrile;benzoic acid;ethane
PubChem CID143448416
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameacetonitrile;benzoic acid;ethane
SMILESCC.CC#N.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C2H3N.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2-3;1-2/h1-5H,(H,8,9);1H3;1-2H3
InChIKeyZMFUACMFAAQZLI-UHFFFAOYSA-N
XLogP2.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzoic acid;ethane?
The IUPAC name of acetonitrile;benzoic acid;ethane (CID 143448416) is acetonitrile;benzoic acid;ethane.
What is the SMILES notation for acetonitrile;benzoic acid;ethane?
The canonical SMILES for acetonitrile;benzoic acid;ethane is CC.CC#N.O=C(O)c1ccccc1.
What is the InChIKey of acetonitrile;benzoic acid;ethane?
The InChIKey is ZMFUACMFAAQZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C2H3N.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2-3;1-2/h1-5H,(H,8,9);1H3;1-2H3.
What are the key properties of acetonitrile;benzoic acid;ethane?
acetonitrile;benzoic acid;ethane has a molecular weight of 193.25 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzoic acid;ethane is sourced from PubChem (CID 143448416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).