acetonitrile;benzene;hydrate

C8H11NO — CID 18177286

IUPACacetonitrile;benzene;hydrate
SMILESCC#N.O.c1ccccc1
InChIInChI=1S/C6H6.C2H3N.H2O/c1-2-4-6-5-3-1;1-2-3;/h1-6H;1H3;1H2
InChIKeyADSJBTFAOIZAAQ-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.39
Rot. Bonds

About acetonitrile;benzene;hydrate

acetonitrile;benzene;hydrate (PubChem CID 18177286) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is acetonitrile;benzene;hydrate.

Molecular Properties

Compound Nameacetonitrile;benzene;hydrate
PubChem CID18177286
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Nameacetonitrile;benzene;hydrate
SMILESCC#N.O.c1ccccc1
InChIInChI=1S/C6H6.C2H3N.H2O/c1-2-4-6-5-3-1;1-2-3;/h1-6H;1H3;1H2
InChIKeyADSJBTFAOIZAAQ-UHFFFAOYSA-N
XLogP1.39
TPSA55.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzene;hydrate?
The IUPAC name of acetonitrile;benzene;hydrate (CID 18177286) is acetonitrile;benzene;hydrate.
What is the SMILES notation for acetonitrile;benzene;hydrate?
The canonical SMILES for acetonitrile;benzene;hydrate is CC#N.O.c1ccccc1.
What is the InChIKey of acetonitrile;benzene;hydrate?
The InChIKey is ADSJBTFAOIZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H3N.H2O/c1-2-4-6-5-3-1;1-2-3;/h1-6H;1H3;1H2.
What are the key properties of acetonitrile;benzene;hydrate?
acetonitrile;benzene;hydrate has a molecular weight of 137.18 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzene;hydrate is sourced from PubChem (CID 18177286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).