acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one

C11H22Cl3NO4 — CID 159599505

IUPACacetonitrile;chloroform;ethyl acetate;methanol;propan-2-one
SMILESCC#N.CC(C)=O.CCOC(C)=O.CO.ClC(Cl)Cl
InChIInChI=1S/C4H8O2.C3H6O.C2H3N.CHCl3.CH4O/c1-3-6-4(2)5;1-3(2)4;1-2-3;2-1(3)4;1-2/h3H2,1-2H3;1-2H3;1H3;1H;2H,1H3
InChIKeyMLHBKYVHAUQQOL-UHFFFAOYSA-N
MW338.66 g/mol
LogP3.29
Rot. Bonds1

About acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one

acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one (PubChem CID 159599505) has the molecular formula C11H22Cl3NO4 and a molecular weight of 338.66 g/mol. Its IUPAC name is acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one.

Molecular Properties

Compound Nameacetonitrile;chloroform;ethyl acetate;methanol;propan-2-one
PubChem CID159599505
Molecular FormulaC11H22Cl3NO4
Molecular Weight338.66 g/mol
Exact Mass337.06
IUPAC Nameacetonitrile;chloroform;ethyl acetate;methanol;propan-2-one
SMILESCC#N.CC(C)=O.CCOC(C)=O.CO.ClC(Cl)Cl
InChIInChI=1S/C4H8O2.C3H6O.C2H3N.CHCl3.CH4O/c1-3-6-4(2)5;1-3(2)4;1-2-3;2-1(3)4;1-2/h3H2,1-2H3;1-2H3;1H3;1H;2H,1H3
InChIKeyMLHBKYVHAUQQOL-UHFFFAOYSA-N
XLogP3.29
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.66
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

acetonitrile;ethyl acetate
CID 158437642
bis(acetonitrile);ethyl acetate
CID 87902691
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
chloroform;ethyl acetate
CID 173321498
acetic acid;chloroform;ethyl acetate;methanol
CID 21192387
sodium;chloroform;ethyl acetate;hydride
CID 175038469
ethyl acetate;methanol;hydrate
CID 87229017
acetonitrile;ethyl acetate;heptane
CID 159862103
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723

Frequently Asked Questions

What is the IUPAC name of acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one?
The IUPAC name of acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one (CID 159599505) is acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one.
What is the SMILES notation for acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one?
The canonical SMILES for acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one is CC#N.CC(C)=O.CCOC(C)=O.CO.ClC(Cl)Cl.
What is the InChIKey of acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one?
The InChIKey is MLHBKYVHAUQQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H6O.C2H3N.CHCl3.CH4O/c1-3-6-4(2)5;1-3(2)4;1-2-3;2-1(3)4;1-2/h3H2,1-2H3;1-2H3;1H3;1H;2H,1H3.
What are the key properties of acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one?
acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one has a molecular weight of 338.66 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;chloroform;ethyl acetate;methanol;propan-2-one is sourced from PubChem (CID 159599505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).