acetonitrile;methyl acetate

C5H9NO2 — CID 18363384

IUPACacetonitrile;methyl acetate
SMILESCC#N.COC(C)=O
InChIInChI=1S/C3H6O2.C2H3N/c1-3(4)5-2;1-2-3/h1-2H3;1H3
InChIKeyDTHLROZEKZKKOG-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.71
Rot. Bonds

About acetonitrile;methyl acetate

acetonitrile;methyl acetate (PubChem CID 18363384) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is acetonitrile;methyl acetate.

Molecular Properties

Compound Nameacetonitrile;methyl acetate
PubChem CID18363384
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Nameacetonitrile;methyl acetate
SMILESCC#N.COC(C)=O
InChIInChI=1S/C3H6O2.C2H3N/c1-3(4)5-2;1-2-3/h1-2H3;1H3
InChIKeyDTHLROZEKZKKOG-UHFFFAOYSA-N
XLogP0.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze acetonitrile;methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methyl acetate?
The IUPAC name of acetonitrile;methyl acetate (CID 18363384) is acetonitrile;methyl acetate.
What is the SMILES notation for acetonitrile;methyl acetate?
The canonical SMILES for acetonitrile;methyl acetate is CC#N.COC(C)=O.
What is the InChIKey of acetonitrile;methyl acetate?
The InChIKey is DTHLROZEKZKKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C2H3N/c1-3(4)5-2;1-2-3/h1-2H3;1H3.
What are the key properties of acetonitrile;methyl acetate?
acetonitrile;methyl acetate has a molecular weight of 115.13 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methyl acetate is sourced from PubChem (CID 18363384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).