acetonitrile;nonahydrate

C2H21NO9 — CID 141165146

IUPACacetonitrile;nonahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.9H2O/c1-2-3;;;;;;;;;/h1H3;9*1H2
InChIKeyDHVGNLXDMGAFHK-UHFFFAOYSA-N
MW203.19 g/mol
LogP-6.89
Rot. Bonds

About acetonitrile;nonahydrate

acetonitrile;nonahydrate (PubChem CID 141165146) has the molecular formula C2H21NO9 and a molecular weight of 203.19 g/mol. Its IUPAC name is acetonitrile;nonahydrate.

Molecular Properties

Compound Nameacetonitrile;nonahydrate
PubChem CID141165146
Molecular FormulaC2H21NO9
Molecular Weight203.19 g/mol
Exact Mass203.12
IUPAC Nameacetonitrile;nonahydrate
SMILESCC#N.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.9H2O/c1-2-3;;;;;;;;;/h1H3;9*1H2
InChIKeyDHVGNLXDMGAFHK-UHFFFAOYSA-N
XLogP-6.89
TPSA307.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-6.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze acetonitrile;nonahydrate 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;nonahydrate?
The IUPAC name of acetonitrile;nonahydrate (CID 141165146) is acetonitrile;nonahydrate.
What is the SMILES notation for acetonitrile;nonahydrate?
The canonical SMILES for acetonitrile;nonahydrate is CC#N.O.O.O.O.O.O.O.O.O.
What is the InChIKey of acetonitrile;nonahydrate?
The InChIKey is DHVGNLXDMGAFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.9H2O/c1-2-3;;;;;;;;;/h1H3;9*1H2.
What are the key properties of acetonitrile;nonahydrate?
acetonitrile;nonahydrate has a molecular weight of 203.19 g/mol, XLogP of -6.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;nonahydrate is sourced from PubChem (CID 141165146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).