acetonitrile;heptahydrate

C2H17NO7 — CID 139652878

IUPACacetonitrile;heptahydrate
SMILESCC#N.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.7H2O/c1-2-3;;;;;;;/h1H3;7*1H2
InChIKeyRGAQYIJDRRMOQW-UHFFFAOYSA-N
MW167.16 g/mol
LogP-5.24
Rot. Bonds

About acetonitrile;heptahydrate

acetonitrile;heptahydrate (PubChem CID 139652878) has the molecular formula C2H17NO7 and a molecular weight of 167.16 g/mol. Its IUPAC name is acetonitrile;heptahydrate.

Molecular Properties

Compound Nameacetonitrile;heptahydrate
PubChem CID139652878
Molecular FormulaC2H17NO7
Molecular Weight167.16 g/mol
Exact Mass167.10
IUPAC Nameacetonitrile;heptahydrate
SMILESCC#N.O.O.O.O.O.O.O
InChIInChI=1S/C2H3N.7H2O/c1-2-3;;;;;;;/h1H3;7*1H2
InChIKeyRGAQYIJDRRMOQW-UHFFFAOYSA-N
XLogP-5.24
TPSA244.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-5.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;heptahydrate?
The IUPAC name of acetonitrile;heptahydrate (CID 139652878) is acetonitrile;heptahydrate.
What is the SMILES notation for acetonitrile;heptahydrate?
The canonical SMILES for acetonitrile;heptahydrate is CC#N.O.O.O.O.O.O.O.
What is the InChIKey of acetonitrile;heptahydrate?
The InChIKey is RGAQYIJDRRMOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.7H2O/c1-2-3;;;;;;;/h1H3;7*1H2.
What are the key properties of acetonitrile;heptahydrate?
acetonitrile;heptahydrate has a molecular weight of 167.16 g/mol, XLogP of -5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;heptahydrate is sourced from PubChem (CID 139652878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).