2-dihexoxyboranylbenzonitrile

C19H30BNO2 — CID 140624047

IUPAC2-dihexoxyboranylbenzonitrile
SMILESCCCCCCOB(OCCCCCC)c1ccccc1C#N
InChIInChI=1S/C19H30BNO2/c1-3-5-7-11-15-22-20(23-16-12-8-6-4-2)19-14-10-9-13-18(19)17-21/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyCDAJUOICBLWGRA-UHFFFAOYSA-N
MW315.27 g/mol
LogP4.45
Rot. Bonds13

About 2-dihexoxyboranylbenzonitrile

2-dihexoxyboranylbenzonitrile (PubChem CID 140624047) has the molecular formula C19H30BNO2 and a molecular weight of 315.27 g/mol. Its IUPAC name is 2-dihexoxyboranylbenzonitrile.

Molecular Properties

Compound Name2-dihexoxyboranylbenzonitrile
PubChem CID140624047
Molecular FormulaC19H30BNO2
Molecular Weight315.27 g/mol
Exact Mass315.24
IUPAC Name2-dihexoxyboranylbenzonitrile
SMILESCCCCCCOB(OCCCCCC)c1ccccc1C#N
InChIInChI=1S/C19H30BNO2/c1-3-5-7-11-15-22-20(23-16-12-8-6-4-2)19-14-10-9-13-18(19)17-21/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyCDAJUOICBLWGRA-UHFFFAOYSA-N
XLogP4.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dihexoxyboranylbenzonitrile?
The IUPAC name of 2-dihexoxyboranylbenzonitrile (CID 140624047) is 2-dihexoxyboranylbenzonitrile.
What is the SMILES notation for 2-dihexoxyboranylbenzonitrile?
The canonical SMILES for 2-dihexoxyboranylbenzonitrile is CCCCCCOB(OCCCCCC)c1ccccc1C#N.
What is the InChIKey of 2-dihexoxyboranylbenzonitrile?
The InChIKey is CDAJUOICBLWGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO2/c1-3-5-7-11-15-22-20(23-16-12-8-6-4-2)19-14-10-9-13-18(19)17-21/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of 2-dihexoxyboranylbenzonitrile?
2-dihexoxyboranylbenzonitrile has a molecular weight of 315.27 g/mol, XLogP of 4.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dihexoxyboranylbenzonitrile is sourced from PubChem (CID 140624047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).