toluene;hydrate

C7H10O — CID 22272177

IUPACtoluene;hydrate
SMILESCc1ccccc1.O
InChIInChI=1S/C7H8.H2O/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H2
InChIKeyCMQCNTNASCDNGR-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.17
Rot. Bonds

About toluene;hydrate

toluene;hydrate (PubChem CID 22272177) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is toluene;hydrate.

Molecular Properties

Compound Nametoluene;hydrate
PubChem CID22272177
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Nametoluene;hydrate
SMILESCc1ccccc1.O
InChIInChI=1S/C7H8.H2O/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H2
InChIKeyCMQCNTNASCDNGR-UHFFFAOYSA-N
XLogP1.17
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 173370039
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CID 21283935
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Frequently Asked Questions

What is the IUPAC name of toluene;hydrate?
The IUPAC name of toluene;hydrate (CID 22272177) is toluene;hydrate.
What is the SMILES notation for toluene;hydrate?
The canonical SMILES for toluene;hydrate is Cc1ccccc1.O.
What is the InChIKey of toluene;hydrate?
The InChIKey is CMQCNTNASCDNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.H2O/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H2.
What are the key properties of toluene;hydrate?
toluene;hydrate has a molecular weight of 110.16 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for toluene;hydrate is sourced from PubChem (CID 22272177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).