butyl(tricyano)boranuide

C7H9BN3- — CID 89389023

IUPACbutyl(tricyano)boranuide
SMILESCCCC[B-](C#N)(C#N)C#N
InChIInChI=1S/C7H9BN3/c1-2-3-4-8(5-9,6-10)7-11/h2-4H2,1H3/q-1
InChIKeyAOGKCWUCIHYHQL-UHFFFAOYSA-N
MW145.98 g/mol
LogP1.42
Rot. Bonds3

About butyl(tricyano)boranuide

butyl(tricyano)boranuide (PubChem CID 89389023) has the molecular formula C7H9BN3- and a molecular weight of 145.98 g/mol. Its IUPAC name is butyl(tricyano)boranuide.

Molecular Properties

Compound Namebutyl(tricyano)boranuide
PubChem CID89389023
Molecular FormulaC7H9BN3-
Molecular Weight145.98 g/mol
Exact Mass146.09
IUPAC Namebutyl(tricyano)boranuide
SMILESCCCC[B-](C#N)(C#N)C#N
InChIInChI=1S/C7H9BN3/c1-2-3-4-8(5-9,6-10)7-11/h2-4H2,1H3/q-1
InChIKeyAOGKCWUCIHYHQL-UHFFFAOYSA-N
XLogP1.42
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.98
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl(tricyano)boranuide?
The IUPAC name of butyl(tricyano)boranuide (CID 89389023) is butyl(tricyano)boranuide.
What is the SMILES notation for butyl(tricyano)boranuide?
The canonical SMILES for butyl(tricyano)boranuide is CCCC[B-](C#N)(C#N)C#N.
What is the InChIKey of butyl(tricyano)boranuide?
The InChIKey is AOGKCWUCIHYHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN3/c1-2-3-4-8(5-9,6-10)7-11/h2-4H2,1H3/q-1.
What are the key properties of butyl(tricyano)boranuide?
butyl(tricyano)boranuide has a molecular weight of 145.98 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(tricyano)boranuide is sourced from PubChem (CID 89389023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).