acetonitrile;oxolane;propan-2-one

C9H17NO2 — CID 161478698

IUPACacetonitrile;oxolane;propan-2-one
SMILESC1CCOC1.CC#N.CC(C)=O
InChIInChI=1S/C4H8O.C3H6O.C2H3N/c1-2-4-5-3-1;1-3(2)4;1-2-3/h1-4H2;1-2H3;1H3
InChIKeyWEBGMAQRQNEXQT-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.92
Rot. Bonds

About acetonitrile;oxolane;propan-2-one

acetonitrile;oxolane;propan-2-one (PubChem CID 161478698) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is acetonitrile;oxolane;propan-2-one.

Molecular Properties

Compound Nameacetonitrile;oxolane;propan-2-one
PubChem CID161478698
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameacetonitrile;oxolane;propan-2-one
SMILESC1CCOC1.CC#N.CC(C)=O
InChIInChI=1S/C4H8O.C3H6O.C2H3N/c1-2-4-5-3-1;1-3(2)4;1-2-3/h1-4H2;1-2H3;1H3
InChIKeyWEBGMAQRQNEXQT-UHFFFAOYSA-N
XLogP1.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Acetonitrile;ethyl acetate;oxolane
CID 90056723
Acetonitrile;ethoxyethane;oxolane
CID 174605507
Acetonitrile;butan-2-one;oxolane
CID 174966228

Frequently Asked Questions

What is the IUPAC name of acetonitrile;oxolane;propan-2-one?
The IUPAC name of acetonitrile;oxolane;propan-2-one (CID 161478698) is acetonitrile;oxolane;propan-2-one.
What is the SMILES notation for acetonitrile;oxolane;propan-2-one?
The canonical SMILES for acetonitrile;oxolane;propan-2-one is C1CCOC1.CC#N.CC(C)=O.
What is the InChIKey of acetonitrile;oxolane;propan-2-one?
The InChIKey is WEBGMAQRQNEXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C3H6O.C2H3N/c1-2-4-5-3-1;1-3(2)4;1-2-3/h1-4H2;1-2H3;1H3.
What are the key properties of acetonitrile;oxolane;propan-2-one?
acetonitrile;oxolane;propan-2-one has a molecular weight of 171.24 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;oxolane;propan-2-one is sourced from PubChem (CID 161478698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).