acetonitrile;icosahydrate

C2H43NO20 — CID 141398918

IUPACacetonitrile;icosahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.20H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;/h1H3;20*1H2
InChIKeyDXGWVOIJEHYLND-UHFFFAOYSA-N
MW401.35 g/mol
LogP-15.96
Rot. Bonds

About acetonitrile;icosahydrate

acetonitrile;icosahydrate (PubChem CID 141398918) has the molecular formula C2H43NO20 and a molecular weight of 401.35 g/mol. Its IUPAC name is acetonitrile;icosahydrate.

Molecular Properties

Compound Nameacetonitrile;icosahydrate
PubChem CID141398918
Molecular FormulaC2H43NO20
Molecular Weight401.35 g/mol
Exact Mass401.24
IUPAC Nameacetonitrile;icosahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.20H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;/h1H3;20*1H2
InChIKeyDXGWVOIJEHYLND-UHFFFAOYSA-N
XLogP-15.96
TPSA653.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 5-15.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;icosahydrate?
The IUPAC name of acetonitrile;icosahydrate (CID 141398918) is acetonitrile;icosahydrate.
What is the SMILES notation for acetonitrile;icosahydrate?
The canonical SMILES for acetonitrile;icosahydrate is CC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of acetonitrile;icosahydrate?
The InChIKey is DXGWVOIJEHYLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.20H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;/h1H3;20*1H2.
What are the key properties of acetonitrile;icosahydrate?
acetonitrile;icosahydrate has a molecular weight of 401.35 g/mol, XLogP of -15.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;icosahydrate is sourced from PubChem (CID 141398918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).