acetonitrile;acetyl acetate;pyridine

C11H14N2O3 — CID 21290486

IUPACacetonitrile;acetyl acetate;pyridine
SMILESCC#N.CC(=O)OC(C)=O.c1ccncc1
InChIInChI=1S/C5H5N.C4H6O3.C2H3N/c1-2-4-6-5-3-1;1-3(5)7-4(2)6;1-2-3/h1-5H;1-2H3;1H3
InChIKeyAUXWDVXKRLUQFN-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.71
Rot. Bonds

About acetonitrile;acetyl acetate;pyridine

acetonitrile;acetyl acetate;pyridine (PubChem CID 21290486) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is acetonitrile;acetyl acetate;pyridine.

Molecular Properties

Compound Nameacetonitrile;acetyl acetate;pyridine
PubChem CID21290486
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameacetonitrile;acetyl acetate;pyridine
SMILESCC#N.CC(=O)OC(C)=O.c1ccncc1
InChIInChI=1S/C5H5N.C4H6O3.C2H3N/c1-2-4-6-5-3-1;1-3(5)7-4(2)6;1-2-3/h1-5H;1-2H3;1H3
InChIKeyAUXWDVXKRLUQFN-UHFFFAOYSA-N
XLogP1.71
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;acetyl acetate;pyridine?
The IUPAC name of acetonitrile;acetyl acetate;pyridine (CID 21290486) is acetonitrile;acetyl acetate;pyridine.
What is the SMILES notation for acetonitrile;acetyl acetate;pyridine?
The canonical SMILES for acetonitrile;acetyl acetate;pyridine is CC#N.CC(=O)OC(C)=O.c1ccncc1.
What is the InChIKey of acetonitrile;acetyl acetate;pyridine?
The InChIKey is AUXWDVXKRLUQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H6O3.C2H3N/c1-2-4-6-5-3-1;1-3(5)7-4(2)6;1-2-3/h1-5H;1-2H3;1H3.
What are the key properties of acetonitrile;acetyl acetate;pyridine?
acetonitrile;acetyl acetate;pyridine has a molecular weight of 222.24 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;acetyl acetate;pyridine is sourced from PubChem (CID 21290486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).