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'}

Analyze benzonitrile;boric acid;propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3,2-Dioxaborinan-2-yl)benzonitrile
CID 3529602
2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 4198004
3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 16217900
Benzeneacetonitrile, alpha-(hydroxymethylene)-, (E)-
CID 22796321
3-Hydroxy-2-phenylacrylonitrile
CID 90759
2-(1,3,2-Dioxaborolan-2-yl)benzonitrile
CID 18541714
4-(5-Hydroxypent-1-yn-1-yl)benzonitrile
CID 15642987
(E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile
CID 11805437
(2Z)-3-hydroxy-2-phenylprop-2-enenitrile
CID 2759230
4-[(E)-4-hydroxybut-1-enyl]benzonitrile
CID 18997529
4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 22648815
4-(4-Hydroxybut-1-yn-1-yl)benzonitrile
CID 23079501

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).