acetonitrile;cyclohexanone;hydrate

C8H15NO2 — CID 122507121

IUPACacetonitrile;cyclohexanone;hydrate
SMILESCC#N.O.O=C1CCCCC1
InChIInChI=1S/C6H10O.C2H3N.H2O/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H2;1H3;1H2
InChIKeySAVAOLRZNZTJBD-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.22
Rot. Bonds

About acetonitrile;cyclohexanone;hydrate

acetonitrile;cyclohexanone;hydrate (PubChem CID 122507121) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is acetonitrile;cyclohexanone;hydrate.

Molecular Properties

Compound Nameacetonitrile;cyclohexanone;hydrate
PubChem CID122507121
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameacetonitrile;cyclohexanone;hydrate
SMILESCC#N.O.O=C1CCCCC1
InChIInChI=1S/C6H10O.C2H3N.H2O/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H2;1H3;1H2
InChIKeySAVAOLRZNZTJBD-UHFFFAOYSA-N
XLogP1.22
TPSA72.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;cyclohexanone;hydrate?
The IUPAC name of acetonitrile;cyclohexanone;hydrate (CID 122507121) is acetonitrile;cyclohexanone;hydrate.
What is the SMILES notation for acetonitrile;cyclohexanone;hydrate?
The canonical SMILES for acetonitrile;cyclohexanone;hydrate is CC#N.O.O=C1CCCCC1.
What is the InChIKey of acetonitrile;cyclohexanone;hydrate?
The InChIKey is SAVAOLRZNZTJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C2H3N.H2O/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H2;1H3;1H2.
What are the key properties of acetonitrile;cyclohexanone;hydrate?
acetonitrile;cyclohexanone;hydrate has a molecular weight of 157.21 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;cyclohexanone;hydrate is sourced from PubChem (CID 122507121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).