acetonitrile;butan-2-one;propan-2-one

C9H17NO2 — CID 165107970

IUPACacetonitrile;butan-2-one;propan-2-one
SMILESCC#N.CC(C)=O.CCC(C)=O
InChIInChI=1S/C4H8O.C3H6O.C2H3N/c1-3-4(2)5;1-3(2)4;1-2-3/h3H2,1-2H3;1-2H3;1H3
InChIKeyZLUJTYWSEAOYPM-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.11
Rot. Bonds1

About acetonitrile;butan-2-one;propan-2-one

acetonitrile;butan-2-one;propan-2-one (PubChem CID 165107970) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is acetonitrile;butan-2-one;propan-2-one.

Molecular Properties

Compound Nameacetonitrile;butan-2-one;propan-2-one
PubChem CID165107970
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameacetonitrile;butan-2-one;propan-2-one
SMILESCC#N.CC(C)=O.CCC(C)=O
InChIInChI=1S/C4H8O.C3H6O.C2H3N/c1-3-4(2)5;1-3(2)4;1-2-3/h3H2,1-2H3;1-2H3;1H3
InChIKeyZLUJTYWSEAOYPM-UHFFFAOYSA-N
XLogP2.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 18955680
bis(acetonitrile);bis(propan-2-one)
CID 163880321
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;oxotin
CID 57474512
butan-2-one;methane;propan-2-one
CID 157260382
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;ethane;propane
CID 169173049
acetylene;butan-2-one
CID 145415849
acetic acid;pentakis(acetonitrile)
CID 173433569
butane-2,3-dione;butan-2-one
CID 158086231

Frequently Asked Questions

What is the IUPAC name of acetonitrile;butan-2-one;propan-2-one?
The IUPAC name of acetonitrile;butan-2-one;propan-2-one (CID 165107970) is acetonitrile;butan-2-one;propan-2-one.
What is the SMILES notation for acetonitrile;butan-2-one;propan-2-one?
The canonical SMILES for acetonitrile;butan-2-one;propan-2-one is CC#N.CC(C)=O.CCC(C)=O.
What is the InChIKey of acetonitrile;butan-2-one;propan-2-one?
The InChIKey is ZLUJTYWSEAOYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C3H6O.C2H3N/c1-3-4(2)5;1-3(2)4;1-2-3/h3H2,1-2H3;1-2H3;1H3.
What are the key properties of acetonitrile;butan-2-one;propan-2-one?
acetonitrile;butan-2-one;propan-2-one has a molecular weight of 171.24 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;butan-2-one;propan-2-one is sourced from PubChem (CID 165107970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).