(3,5-dicyanophenoxy)boronic acid;propane-1,3-diol

C11H13BN2O5 — CID 175541485

IUPAC(3,5-dicyanophenoxy)boronic acid;propane-1,3-diol
SMILESN#Cc1cc(C#N)cc(OB(O)O)c1.OCCCO
InChIInChI=1S/C8H5BN2O3.C3H8O2/c10-4-6-1-7(5-11)3-8(2-6)14-9(12)13;4-2-1-3-5/h1-3,12-13H;4-5H,1-3H2
InChIKeyRQDAMMPXWCZIPE-UHFFFAOYSA-N
MW264.05 g/mol
LogP-0.86
Rot. Bonds4

About (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol

(3,5-dicyanophenoxy)boronic acid;propane-1,3-diol (PubChem CID 175541485) has the molecular formula C11H13BN2O5 and a molecular weight of 264.05 g/mol. Its IUPAC name is (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol.

Molecular Properties

Compound Name(3,5-dicyanophenoxy)boronic acid;propane-1,3-diol
PubChem CID175541485
Molecular FormulaC11H13BN2O5
Molecular Weight264.05 g/mol
Exact Mass264.09
IUPAC Name(3,5-dicyanophenoxy)boronic acid;propane-1,3-diol
SMILESN#Cc1cc(C#N)cc(OB(O)O)c1.OCCCO
InChIInChI=1S/C8H5BN2O3.C3H8O2/c10-4-6-1-7(5-11)3-8(2-6)14-9(12)13;4-2-1-3-5/h1-3,12-13H;4-5H,1-3H2
InChIKeyRQDAMMPXWCZIPE-UHFFFAOYSA-N
XLogP-0.86
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.05
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxyisophthalonitrile
CID 21949874
3-Hydroxy-5-methylbenzonitrile
CID 21949823
3,5-Dicyanophenolate
CID 139243771
3-Cyanophenylboric acid
CID 18424477
2-(3-Hydroxy-5-methylphenyl)acetonitrile
CID 22616069
2-[3-Hydroxy-5-(hydroxymethyl)phenyl]acetonitrile
CID 57015776
CID 57137649
CID 57137649
CID 58197355
CID 58197355
CID 69166462
CID 69166462
(3-Cyano-5-hydroxyphenyl)boronic acid
CID 72214181
3-Ethyl-5-hydroxybenzonitrile
CID 72222137
(2-Cyano-4-hydroxyphenyl)boronic acid
CID 91662782

Frequently Asked Questions

What is the IUPAC name of (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol?
The IUPAC name of (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol (CID 175541485) is (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol.
What is the SMILES notation for (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol?
The canonical SMILES for (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol is N#Cc1cc(C#N)cc(OB(O)O)c1.OCCCO.
What is the InChIKey of (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol?
The InChIKey is RQDAMMPXWCZIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BN2O3.C3H8O2/c10-4-6-1-7(5-11)3-8(2-6)14-9(12)13;4-2-1-3-5/h1-3,12-13H;4-5H,1-3H2.
What are the key properties of (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol?
(3,5-dicyanophenoxy)boronic acid;propane-1,3-diol has a molecular weight of 264.05 g/mol, XLogP of -0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dicyanophenoxy)boronic acid;propane-1,3-diol is sourced from PubChem (CID 175541485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).