benzonitrile;ethyl acetate;hydrate

C11H15NO3 — CID 174550045

IUPACbenzonitrile;ethyl acetate;hydrate
SMILESCCOC(C)=O.N#Cc1ccccc1.O
InChIInChI=1S/C7H5N.C4H8O2.H2O/c8-6-7-4-2-1-3-5-7;1-3-6-4(2)5;/h1-5H;3H2,1-2H3;1H2
InChIKeyBWTVDNFNQVYPBW-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.30
Rot. Bonds1

About benzonitrile;ethyl acetate;hydrate

benzonitrile;ethyl acetate;hydrate (PubChem CID 174550045) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is benzonitrile;ethyl acetate;hydrate.

Molecular Properties

Compound Namebenzonitrile;ethyl acetate;hydrate
PubChem CID174550045
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Namebenzonitrile;ethyl acetate;hydrate
SMILESCCOC(C)=O.N#Cc1ccccc1.O
InChIInChI=1S/C7H5N.C4H8O2.H2O/c8-6-7-4-2-1-3-5-7;1-3-6-4(2)5;/h1-5H;3H2,1-2H3;1H2
InChIKeyBWTVDNFNQVYPBW-UHFFFAOYSA-N
XLogP1.30
TPSA81.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;ethyl acetate;hydrate?
The IUPAC name of benzonitrile;ethyl acetate;hydrate (CID 174550045) is benzonitrile;ethyl acetate;hydrate.
What is the SMILES notation for benzonitrile;ethyl acetate;hydrate?
The canonical SMILES for benzonitrile;ethyl acetate;hydrate is CCOC(C)=O.N#Cc1ccccc1.O.
What is the InChIKey of benzonitrile;ethyl acetate;hydrate?
The InChIKey is BWTVDNFNQVYPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.C4H8O2.H2O/c8-6-7-4-2-1-3-5-7;1-3-6-4(2)5;/h1-5H;3H2,1-2H3;1H2.
What are the key properties of benzonitrile;ethyl acetate;hydrate?
benzonitrile;ethyl acetate;hydrate has a molecular weight of 209.25 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;ethyl acetate;hydrate is sourced from PubChem (CID 174550045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).