bis(acetonitrile);ethyl acetate

C8H14N2O2 — CID 87902691

IUPACbis(acetonitrile);ethyl acetate
SMILESCC#N.CC#N.CCOC(C)=O
InChIInChI=1S/C4H8O2.2C2H3N/c1-3-6-4(2)5;2*1-2-3/h3H2,1-2H3;2*1H3
InChIKeyQLSYIEGOUWSMMQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds1

About bis(acetonitrile);ethyl acetate

bis(acetonitrile);ethyl acetate (PubChem CID 87902691) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is bis(acetonitrile);ethyl acetate.

Molecular Properties

Compound Namebis(acetonitrile);ethyl acetate
PubChem CID87902691
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namebis(acetonitrile);ethyl acetate
SMILESCC#N.CC#N.CCOC(C)=O
InChIInChI=1S/C4H8O2.2C2H3N/c1-3-6-4(2)5;2*1-2-3/h3H2,1-2H3;2*1H3
InChIKeyQLSYIEGOUWSMMQ-UHFFFAOYSA-N
XLogP1.63
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

acetonitrile;ethyl acetate
CID 158437642
acetonitrile;ethyl acetate;heptane
CID 159862103
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;tetrahydrate
CID 173019761
acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one
CID 159599505
acetic acid;acetonitrile;1,2-dimethoxyethane;ethyl acetate
CID 173461682
but-2-yne;ethyl acetate
CID 175723988
ethyl acetate;nickel;pentahydrate
CID 175168185

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);ethyl acetate?
The IUPAC name of bis(acetonitrile);ethyl acetate (CID 87902691) is bis(acetonitrile);ethyl acetate.
What is the SMILES notation for bis(acetonitrile);ethyl acetate?
The canonical SMILES for bis(acetonitrile);ethyl acetate is CC#N.CC#N.CCOC(C)=O.
What is the InChIKey of bis(acetonitrile);ethyl acetate?
The InChIKey is QLSYIEGOUWSMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.2C2H3N/c1-3-6-4(2)5;2*1-2-3/h3H2,1-2H3;2*1H3.
What are the key properties of bis(acetonitrile);ethyl acetate?
bis(acetonitrile);ethyl acetate has a molecular weight of 170.21 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);ethyl acetate is sourced from PubChem (CID 87902691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).