acetonitrile;decahydrate

C2H23NO10 — CID 141138406

IUPACacetonitrile;decahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.10H2O/c1-2-3;;;;;;;;;;/h1H3;10*1H2
InChIKeyVEDUDWOUXQBTDX-UHFFFAOYSA-N
MW221.20 g/mol
LogP-7.72
Rot. Bonds

About acetonitrile;decahydrate

acetonitrile;decahydrate (PubChem CID 141138406) has the molecular formula C2H23NO10 and a molecular weight of 221.20 g/mol. Its IUPAC name is acetonitrile;decahydrate.

Molecular Properties

Compound Nameacetonitrile;decahydrate
PubChem CID141138406
Molecular FormulaC2H23NO10
Molecular Weight221.20 g/mol
Exact Mass221.13
IUPAC Nameacetonitrile;decahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.10H2O/c1-2-3;;;;;;;;;;/h1H3;10*1H2
InChIKeyVEDUDWOUXQBTDX-UHFFFAOYSA-N
XLogP-7.72
TPSA338.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 5-7.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;decahydrate?
The IUPAC name of acetonitrile;decahydrate (CID 141138406) is acetonitrile;decahydrate.
What is the SMILES notation for acetonitrile;decahydrate?
The canonical SMILES for acetonitrile;decahydrate is CC#N.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of acetonitrile;decahydrate?
The InChIKey is VEDUDWOUXQBTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.10H2O/c1-2-3;;;;;;;;;;/h1H3;10*1H2.
What are the key properties of acetonitrile;decahydrate?
acetonitrile;decahydrate has a molecular weight of 221.20 g/mol, XLogP of -7.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;decahydrate is sourced from PubChem (CID 141138406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).