benzonitrile;boric acid;propane-1,3-diol

C10H16BNO5 — CID 159924856

IUPACbenzonitrile;boric acid;propane-1,3-diol
SMILESN#Cc1ccccc1.OB(O)O.OCCCO
InChIInChI=1S/C7H5N.C3H8O2.BH3O3/c8-6-7-4-2-1-3-5-7;4-2-1-3-5;2-1(3)4/h1-5H;4-5H,1-3H2;2-4H
InChIKeyNYWLOAWDUNGQQJ-UHFFFAOYSA-N
MW241.05 g/mol
LogP-1.13
Rot. Bonds2

About benzonitrile;boric acid;propane-1,3-diol

benzonitrile;boric acid;propane-1,3-diol (PubChem CID 159924856) has the molecular formula C10H16BNO5 and a molecular weight of 241.05 g/mol. Its IUPAC name is benzonitrile;boric acid;propane-1,3-diol.

Molecular Properties

Compound Namebenzonitrile;boric acid;propane-1,3-diol
PubChem CID159924856
Molecular FormulaC10H16BNO5
Molecular Weight241.05 g/mol
Exact Mass241.11
IUPAC Namebenzonitrile;boric acid;propane-1,3-diol
SMILESN#Cc1ccccc1.OB(O)O.OCCCO
InChIInChI=1S/C7H5N.C3H8O2.BH3O3/c8-6-7-4-2-1-3-5-7;4-2-1-3-5;2-1(3)4/h1-5H;4-5H,1-3H2;2-4H
InChIKeyNYWLOAWDUNGQQJ-UHFFFAOYSA-N
XLogP-1.13
TPSA124.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.05
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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tetrakis(benzonitrile);palladium(2+);dichloride
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4-(5-hydroxypentoxy)benzonitrile
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sodium;benzonitrile;ethane
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bis(benzonitrile);dibromonickel
CID 22599309
(3,5-dicyanophenoxy)boronic acid;propane-1,3-diol
CID 175541485
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CID 158967715

Frequently Asked Questions

What is the IUPAC name of benzonitrile;boric acid;propane-1,3-diol?
The IUPAC name of benzonitrile;boric acid;propane-1,3-diol (CID 159924856) is benzonitrile;boric acid;propane-1,3-diol.
What is the SMILES notation for benzonitrile;boric acid;propane-1,3-diol?
The canonical SMILES for benzonitrile;boric acid;propane-1,3-diol is N#Cc1ccccc1.OB(O)O.OCCCO.
What is the InChIKey of benzonitrile;boric acid;propane-1,3-diol?
The InChIKey is NYWLOAWDUNGQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.C3H8O2.BH3O3/c8-6-7-4-2-1-3-5-7;4-2-1-3-5;2-1(3)4/h1-5H;4-5H,1-3H2;2-4H.
What are the key properties of benzonitrile;boric acid;propane-1,3-diol?
benzonitrile;boric acid;propane-1,3-diol has a molecular weight of 241.05 g/mol, XLogP of -1.13, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;boric acid;propane-1,3-diol is sourced from PubChem (CID 159924856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).