acetonitrile;pentacontahydrate

C2H103NO50 — CID 141398919

IUPACacetonitrile;pentacontahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.50H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;50*1H2
InChIKeyVJCRYHLVVPLAGA-UHFFFAOYSA-N
MW941.80 g/mol
LogP-40.71
Rot. Bonds

About acetonitrile;pentacontahydrate

acetonitrile;pentacontahydrate (PubChem CID 141398919) has the molecular formula C2H103NO50 and a molecular weight of 941.80 g/mol. Its IUPAC name is acetonitrile;pentacontahydrate.

Molecular Properties

Compound Nameacetonitrile;pentacontahydrate
PubChem CID141398919
Molecular FormulaC2H103NO50
Molecular Weight941.80 g/mol
Exact Mass941.55
IUPAC Nameacetonitrile;pentacontahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.50H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;50*1H2
InChIKeyVJCRYHLVVPLAGA-UHFFFAOYSA-N
XLogP-40.71
TPSA1598.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500941.80
LogP ≤ 5-40.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;pentacontahydrate?
The IUPAC name of acetonitrile;pentacontahydrate (CID 141398919) is acetonitrile;pentacontahydrate.
What is the SMILES notation for acetonitrile;pentacontahydrate?
The canonical SMILES for acetonitrile;pentacontahydrate is CC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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;pentacontahydrate?
The InChIKey is VJCRYHLVVPLAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.50H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;50*1H2.
What are the key properties of acetonitrile;pentacontahydrate?
acetonitrile;pentacontahydrate has a molecular weight of 941.80 g/mol, XLogP of -40.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;pentacontahydrate is sourced from PubChem (CID 141398919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).