benzonitrile;hydrate

C7H7NO — CID 71353075

IUPACbenzonitrile;hydrate
SMILESN#Cc1ccccc1.O
InChIInChI=1S/C7H5N.H2O/c8-6-7-4-2-1-3-5-7;/h1-5H;1H2
InChIKeyBFBSZUXLSOXURX-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.73
Rot. Bonds

About benzonitrile;hydrate

benzonitrile;hydrate (PubChem CID 71353075) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is benzonitrile;hydrate.

Molecular Properties

Compound Namebenzonitrile;hydrate
PubChem CID71353075
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Namebenzonitrile;hydrate
SMILESN#Cc1ccccc1.O
InChIInChI=1S/C7H5N.H2O/c8-6-7-4-2-1-3-5-7;/h1-5H;1H2
InChIKeyBFBSZUXLSOXURX-UHFFFAOYSA-N
XLogP0.73
TPSA55.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;hydrate?
The IUPAC name of benzonitrile;hydrate (CID 71353075) is benzonitrile;hydrate.
What is the SMILES notation for benzonitrile;hydrate?
The canonical SMILES for benzonitrile;hydrate is N#Cc1ccccc1.O.
What is the InChIKey of benzonitrile;hydrate?
The InChIKey is BFBSZUXLSOXURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.H2O/c8-6-7-4-2-1-3-5-7;/h1-5H;1H2.
What are the key properties of benzonitrile;hydrate?
benzonitrile;hydrate has a molecular weight of 121.14 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;hydrate is sourced from PubChem (CID 71353075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).